INFO: case.indmfldn present => magnetic calculation with two dmft2 steps ********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 30 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 20 ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** max_dmft_iterations = 4 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 10.589651 10.589651 24.598197 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.0, 0.25, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -1 pos= [0.0, 0.75, 0.0] --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.39 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.0, 0.25, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -2 pos= [0.0, 0.75, 0.5] --------- Information about the current type ------------- aname= Fe2 Znuc= 26.0 Rmt= 2.39 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.25, 0.0, 0.89549999999999996] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -3 pos= [0.75, 0.0, 0.1045] iatnr= -3 pos= [0.25, 0.5, 0.1045] iatnr= -3 pos= [0.75, 0.5, 0.89549999999999996] --------- Information about the current type ------------- aname= As1 Znuc= 33.0 Rmt= 2.12 RotLoc= [[0.0, 1.0, 0.0], [0.0, 0.0, 1.0], [1.0, 0.0, 0.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.25, 0.0, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -4 pos= [0.25, 0.5, 0.75] --------- Information about the current type ------------- aname= Ba1 Znuc= 56.0 Rmt= 2.5 RotLoc= [[0.0, 1.0, 0.0], [0.0, 0.0, 1.0], [1.0, 0.0, 0.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 26.0, 26.0, 33.0, 33.0, 33.0, 33.0, 56.0, 56.0] Znucs= {1: 26, 2: 26, 3: 26, 4: 26} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 2, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 3, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 4, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 5, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 6, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 7, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 8, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 9, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 10]], 1: [[11, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 12, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 13, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 14, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 15, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 16, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 17, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 18, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 19, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 20]]} Impurity-lattice connection: icols_ind= {0: [1, 2], 1: [3, 4]} --------- Preparing GF calculation --------- /home/yinzping/bin/DMFT2/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/bin/DMFT2/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing GC calculation dn --------- /home/yinzping/bin/DMFT2/bin/x_dmft.py -d dmft1 -l dn >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/bin/DMFT2/bin/x_dmft.py -d -m 1 -x 1.0 dmft2 >> ksum_info.out 2>&1 --------- Preparing CHR calculation dn--------- /home/yinzping/bin/DMFT2/bin/x_dmft.py -d -m 0 dmft2 -l dn >> ksum_infodn.out 2>&1 lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.109812989913131, 27.219115635452319, 27.258982301893909, 27.545372472452751, 27.357310661500549, 25.889289238223618, 26.21296554377567, 25.987137205399868, 25.86164973428723, 25.63575471190601, 25.916111168387641, 26.245778677628572, 26.070754549725301, 25.91904020147291, 25.713870788994491, 27.055405344004409, 27.150872593462019, 27.128842997011649, 27.41387859559519, 27.207304890669711] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 3:22.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (12major+769minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.109812989913131, 27.219115635452319, 27.258982301893909, 27.545372472452751, 27.357310661500549, 25.889289238223618, 26.21296554377567, 25.987137205399868, 25.86164973428723, 25.63575471190601, 25.916111168387641, 26.245778677628572, 26.070754549725301, 25.91904020147291, 25.713870788994491, 27.055405344004409, 27.150872593462019, 27.128842997011649, 27.41387859559519, 27.207304890669711] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:23.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.33264555 -27.43665503 -27.2301925 -27.25517659 -27.26203378 -27.33264555 -27.43665503 -27.2301925 -27.25517659 -27.26203378 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29963176309 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29805936 -27.40989963 -27.19760655 -27.21791934 -27.23270786 -27.29805936 -27.40989963 -27.19760655 -27.21791934 -27.23270786 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29456270349 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.86581280306164, 26.997605425050558, 26.977188602022949, 27.214719029766108, 27.039750988845281, 26.094808122585569, 26.395119741363281, 26.298910661361148, 26.14074654846765, 25.952952055506572, 25.771676585403039, 26.087515683959491, 25.91551638251201, 25.779335307988141, 25.539825518723109, 27.10334263434072, 27.195593763725959, 27.26527678011761, 27.508508197035422, 27.400338558743169] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:32.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.86581280306164, 26.997605425050558, 26.977188602022949, 27.214719029766108, 27.039750988845281, 26.094808122585569, 26.395119741363281, 26.298910661361148, 26.14074654846765, 25.952952055506572, 25.771676585403039, 26.087515683959491, 25.91551638251201, 25.779335307988141, 25.539825518723109, 27.10334263434072, 27.195593763725959, 27.26527678011761, 27.508508197035422, 27.400338558743169] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:25.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.33266251 -27.43669317 -27.23019632 -27.25518159 -27.26205372 -27.33266251 -27.43669317 -27.23019632 -27.25518159 -27.26205372 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.30078695953 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29807678 -27.409936 -27.19761311 -27.21792405 -27.2327174 -27.29807678 -27.409936 -27.19761311 -27.21792405 -27.2327174 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29713124037 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.193808757998571, 27.33164983930876, 27.326920293445291, 27.532735028556569, 27.34047407924206, 25.805302224466502, 26.115357995612879, 25.94030995864027, 25.820141393240149, 25.618324133924549, 26.192851972467171, 26.52045149861954, 26.391335199457959, 26.227600875195488, 26.02394831439333, 26.767523423580801, 26.893225780627819, 26.884162466302872, 27.077717453883999, 26.905504155424651] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 3:35.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.193808757998571, 27.33164983930876, 27.326920293445291, 27.532735028556569, 27.34047407924206, 25.805302224466502, 26.115357995612879, 25.94030995864027, 25.820141393240149, 25.618324133924549, 26.192851972467171, 26.52045149861954, 26.391335199457959, 26.227600875195488, 26.02394831439333, 26.767523423580801, 26.893225780627819, 26.884162466302872, 27.077717453883999, 26.905504155424651] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:22.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.33264426 -27.43664947 -27.23019115 -27.25517483 -27.2620314 -27.33264426 -27.43664947 -27.23019115 -27.25517483 -27.2620314 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.30747412541 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29806269 -27.40989366 -27.1976098 -27.21792205 -27.23271187 -27.29806269 -27.40989366 -27.1976098 -27.21792205 -27.23271187 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28309402157 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.668834065874439, 26.841034511985821, 26.863337637533981, 27.053922754292071, 26.82923028274687, 26.32423610700684, 26.64055210744252, 26.486628409683341, 26.329906801013902, 26.148132068046952, 25.69775427374076, 25.990764542126001, 25.80314254265803, 25.7173700127878, 25.477623794494161, 27.225195695246661, 27.328092473810109, 27.38538410466532, 27.5377002978002, 27.461391394678259] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:28.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.668834065874439, 26.841034511985821, 26.863337637533981, 27.053922754292071, 26.82923028274687, 26.32423610700684, 26.64055210744252, 26.486628409683341, 26.329906801013902, 26.148132068046952, 25.69775427374076, 25.990764542126001, 25.80314254265803, 25.7173700127878, 25.477623794494161, 27.225195695246661, 27.328092473810109, 27.38538410466532, 27.5377002978002, 27.461391394678259] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:22.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.33264984 -27.43666458 -27.23019281 -27.2551781 -27.26204749 -27.33264984 -27.43666458 -27.23019281 -27.2551781 -27.26204749 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29689972687 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29806603 -27.40990638 -27.19760935 -27.21791985 -27.23270311 -27.29806603 -27.40990638 -27.19760935 -27.21791985 -27.23270311 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29860159649 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.1.4', 'sig.inp.1.3', 'sig.inp.1.2', 'sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.4 sig.inp.1.3 sig.inp.1.2 sig.inp.1.1 files to average over: ['sig.inp.1.4', 'sig.inp.1.3', 'sig.inp.1.2', 'sig.inp.1.1'] output: sig.inp s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 0 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:23.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.005425865623245, 27.142822967569785, 27.137878668572348, 27.340785326123559, 27.172872199486626, 25.985281289519783, 26.291295510514608, 26.139994704576527, 26.004599672048325, 25.79994200075263, 26.035360280096814, 26.344756840657137, 26.185262611207062, 26.053733800459824, 25.840292097493244, 26.902245897149076, 27.028041187284835, 27.046418251650636, 27.234623308427462, 27.08739036208684] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:22.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.31633471 -27.42810915 -27.21985293 -27.23962669 -27.24748221 -27.31633471 -27.42810915 -27.21985293 -27.23962669 -27.24748221 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.30401689704 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28785228 -27.39911502 -27.19070075 -27.20687849 -27.21881543 -27.28785228 -27.39911502 -27.19070075 -27.20687849 -27.21881543 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29530204221 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.943883485682449, 27.103571820260331, 27.097552758797072, 27.308132588547981, 27.13020327026447, 26.03322569275366, 26.34589678021899, 26.190018121578099, 26.06036993983464, 25.8301446044618, 25.899281970367749, 26.198732529901829, 26.053898369573009, 25.91639337200759, 25.685836917204661, 27.00725363734221, 27.15283478938823, 27.1611927488639, 27.3685833170622, 27.229920743669162] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:28.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.943883485682449, 27.103571820260331, 27.097552758797072, 27.308132588547981, 27.13020327026447, 26.03322569275366, 26.34589678021899, 26.190018121578099, 26.06036993983464, 25.8301446044618, 25.899281970367749, 26.198732529901829, 26.053898369573009, 25.91639337200759, 25.685836917204661, 27.00725363734221, 27.15283478938823, 27.1611927488639, 27.3685833170622, 27.229920743669162] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.31634024 -27.4281129 -27.21985482 -27.23962881 -27.24748896 -27.31634024 -27.4281129 -27.21985482 -27.23962881 -27.24748896 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28697948053 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28785725 -27.39911772 -27.19070231 -27.20687994 -27.21881585 -27.28785725 -27.39911772 -27.19070231 -27.20687994 -27.21881585 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29555401434 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.053770430003301, 27.18304370882338, 27.253011446490319, 27.428327337059041, 27.31008847894898, 25.88034656932134, 26.182346815398731, 26.003589876335941, 25.88946129947086, 25.659118387974431, 26.040786261286829, 26.34531827269673, 26.201754998473241, 26.046888927579641, 25.829132811284559, 26.878173493917739, 27.036182495345361, 27.046856595537491, 27.266742645439511, 27.100293778506369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:29.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.053770430003301, 27.18304370882338, 27.253011446490319, 27.428327337059041, 27.31008847894898, 25.88034656932134, 26.182346815398731, 26.003589876335941, 25.88946129947086, 25.659118387974431, 26.040786261286829, 26.34531827269673, 26.201754998473241, 26.046888927579641, 25.829132811284559, 26.878173493917739, 27.036182495345361, 27.046856595537491, 27.266742645439511, 27.100293778506369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:23.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.31634242 -27.42812304 -27.2198546 -27.23962823 -27.24748249 -27.31634242 -27.42812304 -27.2198546 -27.23962823 -27.24748249 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.30060302892 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28786203 -27.39913153 -27.19070355 -27.20688142 -27.21882775 -27.28786203 -27.39913153 -27.19070355 -27.20688142 -27.21882775 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29384335369 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.891998424790071, 27.047195538075002, 27.066667230085539, 27.260335961503781, 27.060259958148059, 26.076726324888881, 26.396921819779479, 26.229385736432391, 26.09899342210392, 25.893274282575909, 25.712773127916641, 26.01379678758369, 25.829553865861762, 25.701044893302051, 25.467936522479341, 27.156196813930549, 27.27124286510595, 27.33648327414576, 27.57243507542309, 27.459105998299108] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:28.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.891998424790071, 27.047195538075002, 27.066667230085539, 27.260335961503781, 27.060259958148059, 26.076726324888881, 26.396921819779479, 26.229385736432391, 26.09899342210392, 25.893274282575909, 25.712773127916641, 26.01379678758369, 25.829553865861762, 25.701044893302051, 25.467936522479341, 27.156196813930549, 27.27124286510595, 27.33648327414576, 27.57243507542309, 27.459105998299108] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:23.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.31634699 -27.42813068 -27.21985653 -27.23963184 -27.24750012 -27.31634699 -27.42813068 -27.21985653 -27.23963184 -27.24750012 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29102619257 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28786518 -27.39913412 -27.19070608 -27.20688245 -27.21881867 -27.28786518 -27.39913412 -27.19070608 -27.20688245 -27.21881867 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29869947532 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.2.4', 'sig.inp.2.3', 'sig.inp.2.2', 'sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.4 sig.inp.2.3 sig.inp.2.2 sig.inp.2.1 files to average over: ['sig.inp.2.4', 'sig.inp.2.3', 'sig.inp.2.2', 'sig.inp.2.1'] output: sig.inp s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 18 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 19 1 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:26.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.037982836871475, 27.17008984989716, 27.204207097100543, 27.402198952056299, 27.26005666881202, 25.913845200351503, 26.221412365312421, 26.05293145382884, 25.928243662322426, 25.706206969257664, 25.969183427345023, 26.278247602504329, 26.125659773382885, 25.975072868369654, 25.763453284435315, 26.945751994332973, 27.0824592115844, 27.08900555542899, 27.315302664446886, 27.156197150897739] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:23.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.30716457 -27.41815198 -27.20915504 -27.23111219 -27.24039516 -27.30716457 -27.41815198 -27.20915504 -27.23111219 -27.24039516 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29643146123 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28189726 -27.39496595 -27.18505134 -27.20333368 -27.21602766 -27.28189726 -27.39496595 -27.18505134 -27.20333368 -27.21602766 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29568124224 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.931268115155689, 27.05364959144794, 27.049678686857959, 27.278754797167998, 27.119559250777819, 26.033544724157419, 26.340548244286211, 26.194945406887179, 26.046254082111869, 25.850919718435939, 25.92575439174087, 26.24483649383993, 26.093105543160501, 25.94607879004673, 25.716657122151631, 26.990181697909041, 27.096924925072209, 27.122252392243809, 27.30826004649154, 27.207686756982731] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:25.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.931268115155689, 27.05364959144794, 27.049678686857959, 27.278754797167998, 27.119559250777819, 26.033544724157419, 26.340548244286211, 26.194945406887179, 26.046254082111869, 25.850919718435939, 25.92575439174087, 26.24483649383993, 26.093105543160501, 25.94607879004673, 25.716657122151631, 26.990181697909041, 27.096924925072209, 27.122252392243809, 27.30826004649154, 27.207686756982731] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:22.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.30716457 -27.4181558 -27.20915597 -27.23111252 -27.24039804 -27.30716457 -27.4181558 -27.20915597 -27.23111252 -27.24039804 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29291439837 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28189681 -27.39496875 -27.18505176 -27.20333455 -27.21602799 -27.28189681 -27.39496875 -27.18505176 -27.20333455 -27.21602799 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28950125924 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.06229301674556, 27.19913164823981, 27.2473282182631, 27.411745576660081, 27.26287824127963, 25.87261773931348, 26.210902595583018, 26.018992734027961, 25.902248465025661, 25.660850297366569, 26.02435765879131, 26.334943849061649, 26.183490636046589, 26.060872386265292, 25.851119098875671, 26.911655435869822, 27.036256900204439, 27.037567492806971, 27.222237690938769, 27.063593071491539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:24.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.06229301674556, 27.19913164823981, 27.2473282182631, 27.411745576660081, 27.26287824127963, 25.87261773931348, 26.210902595583018, 26.018992734027961, 25.902248465025661, 25.660850297366569, 26.02435765879131, 26.334943849061649, 26.183490636046589, 26.060872386265292, 25.851119098875671, 26.911655435869822, 27.036256900204439, 27.037567492806971, 27.222237690938769, 27.063593071491539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.30716355 -27.41814675 -27.20915545 -27.23111297 -27.24039424 -27.30716355 -27.41814675 -27.20915545 -27.23111297 -27.24039424 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29387554808 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2819018 -27.39496075 -27.18505526 -27.20333706 -27.21603252 -27.2819018 -27.39496075 -27.18505526 -27.20333706 -27.21603252 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28505891373 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.916139543215252, 27.043712818506009, 27.045906670965969, 27.276269925171441, 27.099998664065119, 26.035774752219801, 26.34044219559819, 26.199866420603339, 26.04502659372103, 25.852720439554389, 25.798342450773099, 26.091034412415521, 25.91865019521563, 25.787093957568921, 25.577167448331579, 27.09646175462732, 27.225270633196889, 27.267562762495722, 27.47506649535315, 27.33260341646109] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 3:27.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.916139543215252, 27.043712818506009, 27.045906670965969, 27.276269925171441, 27.099998664065119, 26.035774752219801, 26.34044219559819, 26.199866420603339, 26.04502659372103, 25.852720439554389, 25.798342450773099, 26.091034412415521, 25.91865019521563, 25.787093957568921, 25.577167448331579, 27.09646175462732, 27.225270633196889, 27.267562762495722, 27.47506649535315, 27.33260341646109] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:21.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.30717128 -27.41816512 -27.20915877 -27.23111614 -27.24040489 -27.30717128 -27.41816512 -27.20915877 -27.23111614 -27.24040489 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29370992788 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28190369 -27.39497794 -27.18505527 -27.20333741 -27.2160321 -27.28190369 -27.39497794 -27.18505527 -27.20333741 -27.2160321 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29281615174 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.3.4', 'sig.inp.3.3', 'sig.inp.3.2', 'sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.4 sig.inp.3.3 sig.inp.3.2 sig.inp.3.1 files to average over: ['sig.inp.3.4', 'sig.inp.3.3', 'sig.inp.3.2', 'sig.inp.3.1'] output: sig.inp s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 2 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:22.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.012312413711193, 27.139654541399601, 27.157037353351519, 27.366953594591003, 27.218351475575396, 25.934892375178915, 26.245923908714346, 26.084711868140253, 25.948051271039965, 25.730811975772603, 25.95256927670048, 26.263829434270882, 26.102514485566264, 25.965668802776015, 25.757002417482802, 26.959872120661846, 27.083059762082158, 27.106979036595774, 27.310987396797444, 27.156193682219417] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:23.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2963577 -27.40396854 -27.19630726 -27.21881773 -27.2242026 -27.2963577 -27.40396854 -27.19630726 -27.21881773 -27.2242026 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29432305496 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2786351 -27.3875146 -27.18112994 -27.19716351 -27.20754683 -27.2786351 -27.3875146 -27.18112994 -27.19716351 -27.20754683 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29507871687 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.947959038427381, 27.089490305654358, 27.130545181768849, 27.366060737436669, 27.18738748346566, 25.97986827694654, 26.288675716869001, 26.109356048593551, 25.94863659547164, 25.759874708835952, 25.990943768583659, 26.304000405230401, 26.150735691250869, 25.991582657509909, 25.795034453518149, 26.928669672602261, 27.058952310856121, 27.05752569142604, 27.29982599452682, 27.12928914691609] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:30.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.947959038427381, 27.089490305654358, 27.130545181768849, 27.366060737436669, 27.18738748346566, 25.97986827694654, 26.288675716869001, 26.109356048593551, 25.94863659547164, 25.759874708835952, 25.990943768583659, 26.304000405230401, 26.150735691250869, 25.991582657509909, 25.795034453518149, 26.928669672602261, 27.058952310856121, 27.05752569142604, 27.29982599452682, 27.12928914691609] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:21.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29635627 -27.40396656 -27.19630598 -27.21881661 -27.22419994 -27.29635627 -27.40396656 -27.19630598 -27.21881661 -27.22419994 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29508913651 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27863608 -27.38751367 -27.18112985 -27.19716333 -27.20754889 -27.27863608 -27.38751367 -27.18112985 -27.19716333 -27.20754889 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28745671374 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.963841709838881, 27.112438016519711, 27.145003361982901, 27.32039382140108, 27.181855945636091, 25.966021166743349, 26.27322516475499, 26.101273999357151, 25.990452552372069, 25.763766980361559, 25.913763262614239, 26.215817310623049, 26.068317204139031, 25.920542547289699, 25.703793164114209, 26.973899945860261, 27.09436995624494, 27.13168102948795, 27.3623739605856, 27.22654275370596] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:28.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.963841709838881, 27.112438016519711, 27.145003361982901, 27.32039382140108, 27.181855945636091, 25.966021166743349, 26.27322516475499, 26.101273999357151, 25.990452552372069, 25.763766980361559, 25.913763262614239, 26.215817310623049, 26.068317204139031, 25.920542547289699, 25.703793164114209, 26.973899945860261, 27.09436995624494, 27.13168102948795, 27.3623739605856, 27.22654275370596] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29636063 -27.40397802 -27.19630651 -27.21881777 -27.22420592 -27.29636063 -27.40397802 -27.19630651 -27.21881777 -27.22420592 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29290697051 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27864019 -27.38752302 -27.18113173 -27.19716452 -27.20754916 -27.27864019 -27.38752302 -27.18113173 -27.19716452 -27.20754916 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28860504903 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.064229152899578, 27.18935748308207, 27.288002234477471, 27.4823059290018, 27.331598892549259, 25.822846154559599, 26.139092572074691, 25.935913122963981, 25.822121136520231, 25.606332180112251, 25.84584736034957, 26.147780331356909, 25.978807006188742, 25.824978756694279, 25.62306507429513, 27.02949951302687, 27.172793590155329, 27.203359286292159, 27.458189327983622, 27.2822619914364] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 3:27.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.064229152899578, 27.18935748308207, 27.288002234477471, 27.4823059290018, 27.331598892549259, 25.822846154559599, 26.139092572074691, 25.935913122963981, 25.822121136520231, 25.606332180112251, 25.84584736034957, 26.147780331356909, 25.978807006188742, 25.824978756694279, 25.62306507429513, 27.02949951302687, 27.172793590155329, 27.203359286292159, 27.458189327983622, 27.2822619914364] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.29637034 -27.40398947 -27.19631173 -27.21882246 -27.22421196 -27.29637034 -27.40398947 -27.19631173 -27.21882246 -27.22421196 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29402025033 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27864897 -27.38753701 -27.18113471 -27.19716819 -27.20755957 -27.27864897 -27.38753701 -27.18113471 -27.19716819 -27.20755957 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28933391131 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.4.4', 'sig.inp.4.3', 'sig.inp.4.2', 'sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.4 sig.inp.4.3 sig.inp.4.2 sig.inp.4.1 files to average over: ['sig.inp.4.4', 'sig.inp.4.3', 'sig.inp.4.2', 'sig.inp.4.1'] output: sig.inp s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 3 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:22.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.016875286362474, 27.141861820981958, 27.193301975300542, 27.409388966323455, 27.261603089226178, 25.897628179153642, 26.211225612417302, 26.032531128318954, 25.899090713474934, 25.685938666158421, 25.893681687075688, 26.198919780745427, 26.040431485573443, 25.887743130696165, 25.684255797424676, 26.996867453348152, 27.12406966909213, 27.148239942753012, 27.398513417323642, 27.234749396401224] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:21.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28199873 -27.39321446 -27.18456034 -27.2039602 -27.21412439 -27.28199873 -27.39321446 -27.18456034 -27.2039602 -27.21412439 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28919806416 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27156499 -27.38227312 -27.17129708 -27.19555999 -27.20307774 -27.27156499 -27.38227312 -27.17129708 -27.19555999 -27.20307774 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28738734192 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.038465571036749, 27.154450409947991, 27.191064313178241, 27.439816108362631, 27.250430456861832, 25.84400075811973, 26.155662058209931, 25.996835495147351, 25.848090442317091, 25.66885210455721, 25.82798463134219, 26.13740887359431, 25.991316654009118, 25.831346508362099, 25.62485478310953, 27.018578397328302, 27.165879993994359, 27.19849571917095, 27.46575975498553, 27.272716207434829] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:30.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.038465571036749, 27.154450409947991, 27.191064313178241, 27.439816108362631, 27.250430456861832, 25.84400075811973, 26.155662058209931, 25.996835495147351, 25.848090442317091, 25.66885210455721, 25.82798463134219, 26.13740887359431, 25.991316654009118, 25.831346508362099, 25.62485478310953, 27.018578397328302, 27.165879993994359, 27.19849571917095, 27.46575975498553, 27.272716207434829] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.04system 3:21.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+778minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28201119 -27.39323123 -27.18456517 -27.20396507 -27.21413275 -27.28201119 -27.39323123 -27.18456517 -27.20396507 -27.21413275 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29019163762 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27157796 -27.3822903 -27.1713033 -27.19556634 -27.20309059 -27.27157796 -27.3822903 -27.1713033 -27.19556634 -27.20309059 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29023292433 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.06677852215817, 27.17489431532519, 27.199853358143478, 27.448447958260878, 27.313320311590662, 25.83197088403978, 26.139310084193429, 25.984626069583239, 25.838661164019801, 25.62576727431016, 25.825862935481751, 26.137745315154501, 25.972680640429399, 25.81261533593603, 25.610650176693571, 27.04764072329489, 27.155953640236461, 27.18876202622247, 27.4691255511093, 27.30426147394412] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:30.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.06677852215817, 27.17489431532519, 27.199853358143478, 27.448447958260878, 27.313320311590662, 25.83197088403978, 26.139310084193429, 25.984626069583239, 25.838661164019801, 25.62576727431016, 25.825862935481751, 26.137745315154501, 25.972680640429399, 25.81261533593603, 25.610650176693571, 27.04764072329489, 27.155953640236461, 27.18876202622247, 27.4691255511093, 27.30426147394412] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28200624 -27.3932308 -27.18456392 -27.20396395 -27.2141317 -27.28200624 -27.3932308 -27.18456392 -27.20396395 -27.2141317 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29104818904 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27157302 -27.38228969 -27.17130148 -27.1955644 -27.20308748 -27.27157302 -27.38228969 -27.17130148 -27.1955644 -27.20308748 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28769710003 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.065680608406321, 27.152496740728871, 27.201691643186049, 27.468039519380341, 27.333800733257529, 25.81703348466899, 26.14285035014014, 25.97102556715501, 25.824027768462351, 25.59979242648965, 25.804740080255389, 26.12342501665189, 25.94513659197969, 25.80843373485687, 25.578048417566031, 27.07799987047331, 27.16233796445842, 27.20387129590075, 27.452044091557511, 27.341259373714941] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:27.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.065680608406321, 27.152496740728871, 27.201691643186049, 27.468039519380341, 27.333800733257529, 25.81703348466899, 26.14285035014014, 25.97102556715501, 25.824027768462351, 25.59979242648965, 25.804740080255389, 26.12342501665189, 25.94513659197969, 25.80843373485687, 25.578048417566031, 27.07799987047331, 27.16233796445842, 27.20387129590075, 27.452044091557511, 27.341259373714941] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28200767 -27.39323672 -27.18456534 -27.2039649 -27.21413396 -27.28200767 -27.39323672 -27.18456534 -27.2039649 -27.21413396 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28330338374 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27157632 -27.38229616 -27.17130278 -27.19556621 -27.20309111 -27.27157632 -27.38229616 -27.17130278 -27.19556621 -27.20309111 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28965958269 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.5.4', 'sig.inp.5.3', 'sig.inp.5.2', 'sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.4 sig.inp.5.3 sig.inp.5.2 sig.inp.5.1 files to average over: ['sig.inp.5.4', 'sig.inp.5.3', 'sig.inp.5.2', 'sig.inp.5.1'] output: sig.inp s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 4 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:22.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070551019177405, 27.171958458595988, 27.210582232605166, 27.46929638731536, 27.316414101816555, 25.811104992576954, 26.127709044519801, 25.967558548021852, 25.8201912917851, 25.614451399426237, 25.833841390870823, 26.150375705801849, 25.983821312377657, 25.831146480979765, 25.62204475396517, 27.04349353553318, 27.149695893270767, 27.180010732113331, 27.449581241703608, 27.289727034069792] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:22.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28195588 -27.39184949 -27.18005998 -27.20737872 -27.21484243 -27.28195588 -27.39184949 -27.18005998 -27.20737872 -27.21484243 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29111973746 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27524436 -27.38478852 -27.17320311 -27.19949893 -27.20674663 -27.27524436 -27.38478852 -27.17320311 -27.19949893 -27.20674663 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29095282833 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.077176286108209, 27.15729953425533, 27.22508027902704, 27.469689207064889, 27.364393600179909, 25.813262707852012, 26.147856982678761, 25.952013828559199, 25.813912166583659, 25.57562432729997, 25.769668831819711, 26.078145094783249, 25.895502239108591, 25.753062909415519, 25.557479959974401, 27.086786687648619, 27.210904396852332, 27.2651422582212, 27.533140150309901, 27.339481731322351] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:27.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.077176286108209, 27.15729953425533, 27.22508027902704, 27.469689207064889, 27.364393600179909, 25.813262707852012, 26.147856982678761, 25.952013828559199, 25.813912166583659, 25.57562432729997, 25.769668831819711, 26.078145094783249, 25.895502239108591, 25.753062909415519, 25.557479959974401, 27.086786687648619, 27.210904396852332, 27.2651422582212, 27.533140150309901, 27.339481731322351] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:22.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28195936 -27.39185168 -27.18006134 -27.20738031 -27.21484563 -27.28195936 -27.39185168 -27.18006134 -27.20738031 -27.21484563 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29267531991 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27524416 -27.38478986 -27.17320304 -27.19949865 -27.20674621 -27.27524416 -27.38478986 -27.17320304 -27.19949865 -27.20674621 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28563444501 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.121338114008601, 27.217567988550449, 27.222042393507579, 27.48995758342917, 27.372650943806828, 25.778448503865111, 26.09255956758707, 25.94745120225225, 25.789201779878692, 25.561886612661532, 25.807374733499412, 26.130675520097299, 25.938893684309839, 25.79768757291982, 25.583697805579661, 27.072472553887351, 27.15345115517573, 27.20456861832804, 27.497504315624031, 27.340701191553311] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.03system 3:30.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.121338114008601, 27.217567988550449, 27.222042393507579, 27.48995758342917, 27.372650943806828, 25.778448503865111, 26.09255956758707, 25.94745120225225, 25.789201779878692, 25.561886612661532, 25.807374733499412, 26.130675520097299, 25.938893684309839, 25.79768757291982, 25.583697805579661, 27.072472553887351, 27.15345115517573, 27.20456861832804, 27.497504315624031, 27.340701191553311] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28195348 -27.39185026 -27.18005846 -27.20737812 -27.21484213 -27.28195348 -27.39185026 -27.18005846 -27.20737812 -27.21484213 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2898496397 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27524254 -27.38478847 -27.17320343 -27.19949846 -27.20674532 -27.27524254 -27.38478847 -27.17320343 -27.19949846 -27.20674532 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28874935582 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.074934964432749, 27.184663062264079, 27.250878141770759, 27.492005570793051, 27.351349830594859, 25.807249731628129, 26.114912391043081, 25.92154697585763, 25.783950052671418, 25.578792532810461, 25.722897170126629, 26.062145700660391, 25.866393480994809, 25.71079357048567, 25.504553958070741, 27.13500072062455, 27.20379820067765, 27.27092779343349, 27.563863662890832, 27.394210552901441] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:26.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.074934964432749, 27.184663062264079, 27.250878141770759, 27.492005570793051, 27.351349830594859, 25.807249731628129, 26.114912391043081, 25.92154697585763, 25.783950052671418, 25.578792532810461, 25.722897170126629, 26.062145700660391, 25.866393480994809, 25.71079357048567, 25.504553958070741, 27.13500072062455, 27.20379820067765, 27.27092779343349, 27.563863662890832, 27.394210552901441] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:22.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.28196158 -27.3918586 -27.18006271 -27.20738206 -27.21484952 -27.28196158 -27.3918586 -27.18006271 -27.20738206 -27.21484952 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29386531978 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.275248 -27.38479648 -27.17320544 -27.1995007 -27.20674957 -27.275248 -27.38479648 -27.17320544 -27.1995007 -27.20674957 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28662055512 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.6.4', 'sig.inp.6.3', 'sig.inp.6.2', 'sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.4 sig.inp.6.3 sig.inp.6.2 sig.inp.6.1 files to average over: ['sig.inp.6.4', 'sig.inp.6.3', 'sig.inp.6.2', 'sig.inp.6.1'] output: sig.inp s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 5 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:22.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108641182863128, 27.200963506119731, 27.246193988038435, 27.500338180599453, 27.373888218190814, 25.779600539198384, 26.099315232616782, 25.91920436743872, 25.775576058413908, 25.555069501136423, 25.778471713008031, 26.103892395295738, 25.91895919914424, 25.764577946597214, 25.563840591117902, 27.088226704272415, 27.180787362182439, 27.231361827583463, 27.520267015691907, 27.341853354705574] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 3:22.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27451172 -27.38502382 -27.17405231 -27.19712462 -27.20757122 -27.27451172 -27.38502382 -27.17405231 -27.19712462 -27.20757122 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2903072705 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27173691 -27.37844874 -27.16776469 -27.19638261 -27.1995488 -27.27173691 -27.37844874 -27.16776469 -27.19638261 -27.1995488 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28697382214 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.09103609387008, 27.19509270412858, 27.214299892089191, 27.497122365943021, 27.3557760089667, 25.769859906031591, 26.093468997773769, 25.942741309526401, 25.778314646269259, 25.55525204405626, 25.722603813621781, 26.022929620807091, 25.880845610038438, 25.706256877169221, 25.50838005180352, 27.131468687114879, 27.238280806982889, 27.27091176710503, 27.565215868662701, 27.414123160893251] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:28.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.09103609387008, 27.19509270412858, 27.214299892089191, 27.497122365943021, 27.3557760089667, 25.769859906031591, 26.093468997773769, 25.942741309526401, 25.778314646269259, 25.55525204405626, 25.722603813621781, 26.022929620807091, 25.880845610038438, 25.706256877169221, 25.50838005180352, 27.131468687114879, 27.238280806982889, 27.27091176710503, 27.565215868662701, 27.414123160893251] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27451458 -27.38503301 -27.17405253 -27.19712479 -27.20757422 -27.27451458 -27.38503301 -27.17405253 -27.19712479 -27.20757422 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28663171851 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27174413 -27.3784576 -27.16776769 -27.19638559 -27.19955433 -27.27174413 -27.3784576 -27.16776769 -27.19638559 -27.19955433 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28850582758 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.12783918541005, 27.23298311628459, 27.262126949496519, 27.567970435894111, 27.4071826700598, 25.736017756804479, 26.04867833906037, 25.885740077569711, 25.70883516393387, 25.505583503121599, 25.81527350899157, 26.148428902308979, 25.995498227145742, 25.818736026514529, 25.61681940421785, 27.050937711092871, 27.16147330752495, 27.161697995953869, 27.470849082472039, 27.277810719291999] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:36.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.12783918541005, 27.23298311628459, 27.262126949496519, 27.567970435894111, 27.4071826700598, 25.736017756804479, 26.04867833906037, 25.885740077569711, 25.70883516393387, 25.505583503121599, 25.81527350899157, 26.148428902308979, 25.995498227145742, 25.818736026514529, 25.61681940421785, 27.050937711092871, 27.16147330752495, 27.161697995953869, 27.470849082472039, 27.277810719291999] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27451459 -27.3850233 -27.17405405 -27.19712584 -27.20757156 -27.27451459 -27.3850233 -27.17405405 -27.19712584 -27.20757156 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28796947844 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27174116 -27.37844967 -27.16776645 -27.19638498 -27.19955468 -27.27174116 -27.37844967 -27.16776645 -27.19638498 -27.19955468 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28540235225 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.026367779382099, 27.17399620188986, 27.182326444554661, 27.485861929962191, 27.256663146702952, 25.829265476574641, 26.15234133007867, 26.004583339289709, 25.81906663211911, 25.627823588155799, 25.646829025439491, 25.9607763319143, 25.781731677076991, 25.63648693228442, 25.404874734493841, 27.195030810358379, 27.287973271754382, 27.349472943182779, 27.630491771882589, 27.51462490279328] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:26.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.026367779382099, 27.17399620188986, 27.182326444554661, 27.485861929962191, 27.256663146702952, 25.829265476574641, 26.15234133007867, 26.004583339289709, 25.81906663211911, 25.627823588155799, 25.646829025439491, 25.9607763319143, 25.781731677076991, 25.63648693228442, 25.404874734493841, 27.195030810358379, 27.287973271754382, 27.349472943182779, 27.630491771882589, 27.51462490279328] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:21.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27451517 -27.38502916 -27.17405248 -27.19712541 -27.20757822 -27.27451517 -27.38502916 -27.17405248 -27.19712541 -27.20757822 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28426320836 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27174705 -27.37845267 -27.16776912 -27.19638648 -27.1995512 -27.27174705 -27.37845267 -27.16776912 -27.19638648 -27.1995512 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28793051621 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.7.4', 'sig.inp.7.3', 'sig.inp.7.2', 'sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.4 sig.inp.7.3 sig.inp.7.2 sig.inp.7.1 files to average over: ['sig.inp.7.4', 'sig.inp.7.3', 'sig.inp.7.2', 'sig.inp.7.1'] output: sig.inp s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 6 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 3:22.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111574538463529, 27.2227236870418, 27.248093491511508, 27.547324214641982, 27.378839825395804, 25.741641478380195, 26.062251428644824, 25.903114743836973, 25.732648873336252, 25.523394579076342, 25.766967123323461, 26.083570644003572, 25.929677392947745, 25.760062010700839, 25.560647702461267, 27.090063539708851, 27.197650879347208, 27.229067270661339, 27.522998915776515, 27.353394427631553] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:24.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27057053 -27.37876239 -27.17014813 -27.19476462 -27.20135674 -27.27057053 -27.37876239 -27.17014813 -27.19476462 -27.20135674 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2896623817 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26520199 -27.37796842 -27.16629886 -27.19074929 -27.20073962 -27.26520199 -27.37796842 -27.16629886 -27.19074929 -27.20073962 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28584608747 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.082058284964269, 27.189230417480982, 27.230419744403228, 27.532785755667149, 27.3468698742067, 25.765606893016791, 26.087922747029801, 25.924118716383791, 25.75346036800407, 25.568378674050091, 25.743289222076971, 26.08214200279226, 25.906304104379881, 25.744582220116691, 25.51830146575179, 27.12293483755521, 27.198034606381039, 27.235572876893329, 27.52108744257858, 27.387003618136749] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:26.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.082058284964269, 27.189230417480982, 27.230419744403228, 27.532785755667149, 27.3468698742067, 25.765606893016791, 26.087922747029801, 25.924118716383791, 25.75346036800407, 25.568378674050091, 25.743289222076971, 26.08214200279226, 25.906304104379881, 25.744582220116691, 25.51830146575179, 27.12293483755521, 27.198034606381039, 27.235572876893329, 27.52108744257858, 27.387003618136749] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 3:22.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27057175 -27.3787641 -27.17014984 -27.19476595 -27.2013588 -27.27057175 -27.3787641 -27.17014984 -27.19476595 -27.2013588 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28448827658 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26520112 -27.37797056 -27.16629784 -27.19074865 -27.20073945 -27.26520112 -27.37797056 -27.16629784 -27.19074865 -27.20073945 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28473198076 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.10721345512912, 27.211849847809361, 27.271817908282799, 27.536465229102479, 27.382105208762269, 25.737015798417779, 26.062092385891852, 25.867479508707699, 25.723688621598068, 25.511045263759868, 25.78632553059057, 26.115741544557249, 25.952464321041759, 25.80600465244952, 25.593579597323171, 27.08273899104924, 27.159107555479672, 27.19324756206974, 27.440909121630469, 27.308599166893568] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:26.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.10721345512912, 27.211849847809361, 27.271817908282799, 27.536465229102479, 27.382105208762269, 25.737015798417779, 26.062092385891852, 25.867479508707699, 25.723688621598068, 25.511045263759868, 25.78632553059057, 26.115741544557249, 25.952464321041759, 25.80600465244952, 25.593579597323171, 27.08273899104924, 27.159107555479672, 27.19324756206974, 27.440909121630469, 27.308599166893568] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:21.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27057351 -27.3787671 -27.17015147 -27.19476754 -27.20136136 -27.27057351 -27.3787671 -27.17015147 -27.19476754 -27.20136136 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28340226223 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26520526 -27.37797334 -27.1663014 -27.19075211 -27.20074538 -27.26520526 -27.37797334 -27.1663014 -27.19075211 -27.20074538 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28414603192 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.066323287432709, 27.18888446368808, 27.206781374094248, 27.506675970365631, 27.328030288783051, 25.783043255031171, 26.08432604001835, 25.937439067975308, 25.757349936445369, 25.564747669505579, 25.769803741653089, 26.098035898144179, 25.939551644874751, 25.803592997836439, 25.560769775213739, 27.07011474161574, 27.15957416378712, 27.216743578687002, 27.45781829448341, 27.349408408120372] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.04system 3:26.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.066323287432709, 27.18888446368808, 27.206781374094248, 27.506675970365631, 27.328030288783051, 25.783043255031171, 26.08432604001835, 25.937439067975308, 25.757349936445369, 25.564747669505579, 25.769803741653089, 26.098035898144179, 25.939551644874751, 25.803592997836439, 25.560769775213739, 27.07011474161574, 27.15957416378712, 27.216743578687002, 27.45781829448341, 27.349408408120372] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:31.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.27057521 -27.37877143 -27.17015037 -27.19476679 -27.2013624 -27.27057521 -27.37877143 -27.17015037 -27.19476679 -27.2013624 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29130348936 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26520688 -27.37797696 -27.16630162 -27.19075198 -27.20074381 -27.26520688 -27.37797696 -27.16630162 -27.19075198 -27.20074381 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2902484799 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.8.4', 'sig.inp.8.3', 'sig.inp.8.2', 'sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.4 sig.inp.8.3 sig.inp.8.2 sig.inp.8.1 files to average over: ['sig.inp.8.4', 'sig.inp.8.3', 'sig.inp.8.2', 'sig.inp.8.1'] output: sig.inp s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 7 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:21.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.060724280420395, 27.174023338946309, 27.206299622551526, 27.499695991521488, 27.312837291823115, 25.793091325133943, 26.113501888501169, 25.946259257889938, 25.774227316411597, 25.583520545879537, 25.764401584174689, 26.094785846744188, 25.924525197399028, 25.770944400674892, 25.554200059194415, 27.094031645297679, 27.177495020975286, 27.220952917934252, 27.491205587643528, 27.350800672294802] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:23.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26215927 -27.37416958 -27.16164068 -27.18747114 -27.19580624 -27.26215927 -27.37416958 -27.16164068 -27.18747114 -27.19580624 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.27947907245 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26296308 -27.36957527 -27.16148461 -27.18503606 -27.19145407 -27.26296308 -27.36957527 -27.16148461 -27.18503606 -27.19145407 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2829616586 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.06432389413273, 27.174586239783221, 27.226494078069031, 27.500379677391631, 27.34966343330791, 25.768852501780081, 26.083254962106778, 25.917639202105232, 25.755638127468931, 25.546242900697841, 25.769677933856759, 26.083828783205661, 25.938416536212859, 25.7710508319025, 25.56731049118083, 27.072687760946081, 27.172908592704481, 27.209000367904409, 27.498460839447269, 27.34512913107061] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 3:26.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.06432389413273, 27.174586239783221, 27.226494078069031, 27.500379677391631, 27.34966343330791, 25.768852501780081, 26.083254962106778, 25.917639202105232, 25.755638127468931, 25.546242900697841, 25.769677933856759, 26.083828783205661, 25.938416536212859, 25.7710508319025, 25.56731049118083, 27.072687760946081, 27.172908592704481, 27.209000367904409, 27.498460839447269, 27.34512913107061] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:23.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26216334 -27.37418004 -27.16164128 -27.18747195 -27.19580809 -27.26216334 -27.37418004 -27.16164128 -27.18747195 -27.19580809 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2858077785 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26296828 -27.36958621 -27.16148645 -27.18503764 -27.19145942 -27.26296828 -27.36958621 -27.16148645 -27.18503764 -27.19145942 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28269466657 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.129064019410581, 27.213859772119491, 27.279880433890959, 27.514302517321791, 27.394015159522919, 25.712525057391911, 26.03781583960852, 25.848383656643211, 25.724070601277699, 25.483777801470922, 25.775958612697991, 26.100088557153629, 25.930119404351071, 25.778454259157829, 25.551596456202979, 27.07873054630705, 27.168099971392959, 27.207197208704681, 27.48267501883155, 27.34795488791557] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:24.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.129064019410581, 27.213859772119491, 27.279880433890959, 27.514302517321791, 27.394015159522919, 25.712525057391911, 26.03781583960852, 25.848383656643211, 25.724070601277699, 25.483777801470922, 25.775958612697991, 26.100088557153629, 25.930119404351071, 25.778454259157829, 25.551596456202979, 27.07873054630705, 27.168099971392959, 27.207197208704681, 27.48267501883155, 27.34795488791557] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:21.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26216394 -27.37417893 -27.16164328 -27.18747396 -27.19580982 -27.26216394 -27.37417893 -27.16164328 -27.18747396 -27.19580982 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28687524758 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26296966 -27.36958577 -27.16148894 -27.18504015 -27.191463 -27.26296966 -27.36958577 -27.16148894 -27.18504015 -27.191463 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28019287163 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.042045859206471, 27.139132992219231, 27.172754776826451, 27.452570557846428, 27.28327876956368, 25.81252175154793, 26.12250514848181, 25.96829000100275, 25.806098630398811, 25.622133791950219, 25.701412711042739, 26.041242447166319, 25.852785485586679, 25.699801293828681, 25.484292810471519, 27.140922097178521, 27.212374620301979, 27.268088781815621, 27.554460089559679, 27.410254846922872] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:28.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.042045859206471, 27.139132992219231, 27.172754776826451, 27.452570557846428, 27.28327876956368, 25.81252175154793, 26.12250514848181, 25.96829000100275, 25.806098630398811, 25.622133791950219, 25.701412711042739, 26.041242447166319, 25.852785485586679, 25.699801293828681, 25.484292810471519, 27.140922097178521, 27.212374620301979, 27.268088781815621, 27.554460089559679, 27.410254846922872] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:25.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26216474 -27.37417981 -27.16164361 -27.18747422 -27.19581248 -27.26216474 -27.37417981 -27.16164361 -27.18747422 -27.19581248 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28346219192 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26296584 -27.36958581 -27.16148596 -27.18503731 -27.19145728 -27.26296584 -27.36958581 -27.16148596 -27.18503731 -27.19145728 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29143123081 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.9.4', 'sig.inp.9.3', 'sig.inp.9.2', 'sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.4 sig.inp.9.3 sig.inp.9.2 sig.inp.9.1 files to average over: ['sig.inp.9.4', 'sig.inp.9.3', 'sig.inp.9.2', 'sig.inp.9.1'] output: sig.inp s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 8 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:24.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0900895562723, 27.187230824252303, 27.236302933418749, 27.503133923084199, 27.356364824766988, 25.753260717960799, 26.066486254871297, 25.896021640177427, 25.743823251548807, 25.538011441806603, 25.771060774040365, 26.097731330633355, 25.924751170008886, 25.769161873804386, 25.558494518058456, 27.076093871821101, 27.170412741637605, 27.218298622137439, 27.496437149919821, 27.339814595913769] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:21.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26651079 -27.37132477 -27.16535407 -27.18888234 -27.19470166 -27.26651079 -27.37132477 -27.16535407 -27.18888234 -27.19470166 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28549598956 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26246187 -27.37378793 -27.16294971 -27.18627963 -27.19615794 -27.26246187 -27.37378793 -27.16294971 -27.18627963 -27.19615794 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28831739822 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108589532678341, 27.226614218798311, 27.26654297321474, 27.554528451598099, 27.399239941469489, 25.739189837847832, 26.039144466029992, 25.86499976734229, 25.709939178043641, 25.495935328747279, 25.737029373346171, 26.060144419996011, 25.903845201870681, 25.731057934073348, 25.532989793548339, 27.090582418313719, 27.197532719222071, 27.237773858110639, 27.550182954049301, 27.352125502543711] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:25.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.108589532678341, 27.226614218798311, 27.26654297321474, 27.554528451598099, 27.399239941469489, 25.739189837847832, 26.039144466029992, 25.86499976734229, 25.709939178043641, 25.495935328747279, 25.737029373346171, 26.060144419996011, 25.903845201870681, 25.731057934073348, 25.532989793548339, 27.090582418313719, 27.197532719222071, 27.237773858110639, 27.550182954049301, 27.352125502543711] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2665135 -27.37132531 -27.1653547 -27.18888315 -27.19470337 -27.2665135 -27.37132531 -27.1653547 -27.18888315 -27.19470337 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28894195628 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26246219 -27.37378745 -27.16294946 -27.18627938 -27.19615614 -27.26246219 -27.37378745 -27.16294946 -27.18627938 -27.19615614 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2835608211 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.068578333015751, 27.167158574512388, 27.224715529968101, 27.47828586463552, 27.32750912991882, 25.790524597418951, 26.114307873291491, 25.921717689090691, 25.794937733422231, 25.575677422168241, 25.7182195644966, 26.035302357318169, 25.860895419967139, 25.70095747010506, 25.481029163772259, 27.128517073223989, 27.198561453637829, 27.261684429916301, 27.551608778323629, 27.434795200636231] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:26.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.068578333015751, 27.167158574512388, 27.224715529968101, 27.47828586463552, 27.32750912991882, 25.790524597418951, 26.114307873291491, 25.921717689090691, 25.794937733422231, 25.575677422168241, 25.7182195644966, 26.035302357318169, 25.860895419967139, 25.70095747010506, 25.481029163772259, 27.128517073223989, 27.198561453637829, 27.261684429916301, 27.551608778323629, 27.434795200636231] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26650784 -27.37132591 -27.16535227 -27.18888088 -27.194703 -27.26650784 -27.37132591 -27.16535227 -27.18888088 -27.194703 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28668672334 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26245924 -27.37378716 -27.16294824 -27.18627788 -27.19615154 -27.26245924 -27.37378716 -27.16294824 -27.18627788 -27.19615154 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2853312346 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111533596073951, 27.20125697599314, 27.27351307915437, 27.542872500904348, 27.38816151945063, 25.72116646369302, 26.048253810671799, 25.857035484721099, 25.71466841495301, 25.509343521388811, 25.85570308299549, 26.167888981960811, 26.03846083971095, 25.8775122680156, 25.663881201395188, 27.01619425608779, 27.118575625770529, 27.103605011162411, 27.39511384829251, 27.234495843501481] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.04system 3:27.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.111533596073951, 27.20125697599314, 27.27351307915437, 27.542872500904348, 27.38816151945063, 25.72116646369302, 26.048253810671799, 25.857035484721099, 25.71466841495301, 25.509343521388811, 25.85570308299549, 26.167888981960811, 26.03846083971095, 25.8775122680156, 25.663881201395188, 27.01619425608779, 27.118575625770529, 27.103605011162411, 27.39511384829251, 27.234495843501481] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:21.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26650825 -27.37132064 -27.16535352 -27.18888153 -27.19469762 -27.26650825 -27.37132064 -27.16535352 -27.18888153 -27.19469762 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29204713118 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26246011 -27.37378473 -27.16294845 -27.18627874 -27.19615788 -27.26246011 -27.37378473 -27.16294845 -27.18627874 -27.19615788 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28627355722 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.10.4', 'sig.inp.10.3', 'sig.inp.10.2', 'sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.4 sig.inp.10.3 sig.inp.10.2 sig.inp.10.1 files to average over: ['sig.inp.10.4', 'sig.inp.10.3', 'sig.inp.10.2', 'sig.inp.10.1'] output: sig.inp s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 9 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.062612036356143, 27.165914424314579, 27.214912257601263, 27.481120564200634, 27.324342482873316, 25.794830644648233, 26.116619674842543, 25.932427874687278, 25.78559932053669, 25.574060371450354, 25.760365512348134, 26.077976656543228, 25.920012923483309, 25.752755107300622, 25.544109371931331, 27.08505355787533, 27.182173162774568, 27.216143853337172, 27.513825747233824, 27.352297248271661] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:25.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26424947 -27.37137009 -27.16162395 -27.18700779 -27.19326888 -27.26424947 -27.37137009 -27.16162395 -27.18700779 -27.19326888 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28141077065 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25693783 -27.36589295 -27.15528061 -27.18165429 -27.1887914 -27.25693783 -27.36589295 -27.15528061 -27.18165429 -27.1887914 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28470243286 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.128720738606969, 27.226580571156411, 27.26818849519897, 27.54690206685688, 27.41285617058891, 25.70251135539969, 26.011487195836711, 25.84780647439268, 25.70998254866031, 25.48947333592216, 25.794787181394131, 26.091684172556491, 25.94389455025463, 25.769666718528299, 25.586773543491809, 27.031407978630298, 27.17182365466433, 27.196760494211791, 27.50117047632488, 27.30520310253166] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:28.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.128720738606969, 27.226580571156411, 27.26818849519897, 27.54690206685688, 27.41285617058891, 25.70251135539969, 26.011487195836711, 25.84780647439268, 25.70998254866031, 25.48947333592216, 25.794787181394131, 26.091684172556491, 25.94389455025463, 25.769666718528299, 25.586773543491809, 27.031407978630298, 27.17182365466433, 27.196760494211791, 27.50117047632488, 27.30520310253166] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26425568 -27.37138004 -27.1616263 -27.18700954 -27.19327169 -27.26425568 -27.37138004 -27.1616263 -27.18700954 -27.19327169 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28496710727 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25694338 -27.36590421 -27.15528214 -27.18165649 -27.18879911 -27.25694338 -27.36590421 -27.15528214 -27.18165649 -27.18879911 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28307927195 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.036493891636241, 27.14752464030871, 27.145218170148901, 27.474260398953671, 27.266790471934229, 25.802947101002559, 26.127230667190471, 26.004980080146272, 25.796340650783129, 25.624102396640751, 25.665631610589539, 25.990326128084771, 25.82734093779283, 25.647464995957531, 25.452511047742089, 27.164156424832971, 27.240102219674259, 27.276374134078349, 27.598594613768949, 27.440435468032941] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:26.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.036493891636241, 27.14752464030871, 27.145218170148901, 27.474260398953671, 27.266790471934229, 25.802947101002559, 26.127230667190471, 26.004980080146272, 25.796340650783129, 25.624102396640751, 25.665631610589539, 25.990326128084771, 25.82734093779283, 25.647464995957531, 25.452511047742089, 27.164156424832971, 27.240102219674259, 27.276374134078349, 27.598594613768949, 27.440435468032941] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:26.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26425494 -27.37137996 -27.1616266 -27.18701067 -27.19327673 -27.26425494 -27.37137996 -27.1616266 -27.18701067 -27.19327673 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28573360546 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25694376 -27.36590251 -27.15528302 -27.18165652 -27.18879481 -27.25694376 -27.36590251 -27.15528302 -27.18165652 -27.18879481 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29127587896 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.15991571755373, 27.280434316865271, 27.334459738661899, 27.61131994648613, 27.429934184316679, 25.664068499478709, 25.967109684259992, 25.798706146060539, 25.651299995103699, 25.460757106054711, 25.803505229845069, 26.126624611477169, 25.97787441922684, 25.800947018910271, 25.590209438951511, 27.023019280247489, 27.128309620104801, 27.160880218191281, 27.475933079610812, 27.301947378812251] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:29.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.15991571755373, 27.280434316865271, 27.334459738661899, 27.61131994648613, 27.429934184316679, 25.664068499478709, 25.967109684259992, 25.798706146060539, 25.651299995103699, 25.460757106054711, 25.803505229845069, 26.126624611477169, 25.97787441922684, 25.800947018910271, 25.590209438951511, 27.023019280247489, 27.128309620104801, 27.160880218191281, 27.475933079610812, 27.301947378812251] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26425577 -27.37138004 -27.16162587 -27.18700955 -27.19327151 -27.26425577 -27.37138004 -27.16162587 -27.18700955 -27.19327151 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28805036801 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25694505 -27.36590389 -27.15528288 -27.18165678 -27.18879843 -27.25694505 -27.36590389 -27.15528288 -27.18165678 -27.18879843 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28653754411 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.11.4', 'sig.inp.11.3', 'sig.inp.11.2', 'sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.4 sig.inp.11.3 sig.inp.11.2 sig.inp.11.1 files to average over: ['sig.inp.11.4', 'sig.inp.11.3', 'sig.inp.11.2', 'sig.inp.11.1'] output: sig.inp s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 10 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:23.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.090299860789301, 27.19902202127119, 27.234750572562245, 27.518373273236634, 27.351473233644889, 25.747922741522977, 26.058928521065017, 25.901643144064664, 25.745189874638644, 25.546576466929931, 25.732535528080096, 26.045997504541816, 25.89522940134302, 25.716957382839574, 25.51490170041037, 27.095655485536948, 27.198450537347867, 27.226243375692828, 27.542804439611658, 27.375574781603376] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26658813 -27.37247402 -27.16521528 -27.18835439 -27.1944834 -27.26658813 -27.37247402 -27.16521528 -27.18835439 -27.1944834 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28803461032 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25596492 -27.36942601 -27.1551021 -27.18205271 -27.19243588 -27.25596492 -27.36942601 -27.1551021 -27.18205271 -27.19243588 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28472956949 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.104946622504791, 27.199165861443451, 27.230287289138449, 27.526029705910549, 27.372102361191811, 25.757698902905631, 26.086164412003459, 25.921420542750841, 25.74331218340906, 25.531516626867191, 25.758621347279519, 26.07050189002938, 25.91824382914033, 25.735225840371509, 25.55624650786039, 27.086882356967472, 27.192865730859172, 27.197519416434581, 27.526327003259372, 27.324423255981319] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 3:26.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.104946622504791, 27.199165861443451, 27.230287289138449, 27.526029705910549, 27.372102361191811, 25.757698902905631, 26.086164412003459, 25.921420542750841, 25.74331218340906, 25.531516626867191, 25.758621347279519, 26.07050189002938, 25.91824382914033, 25.735225840371509, 25.55624650786039, 27.086882356967472, 27.192865730859172, 27.197519416434581, 27.526327003259372, 27.324423255981319] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 3:21.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26658386 -27.37246292 -27.16521454 -27.1883538 -27.19448102 -27.26658386 -27.37246292 -27.16521454 -27.1883538 -27.19448102 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28400854017 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25595864 -27.36941476 -27.15509996 -27.18205042 -27.19243012 -27.25595864 -27.36941476 -27.15509996 -27.18205042 -27.19243012 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28094229761 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089159167230711, 27.19531225765456, 27.2005555769118, 27.467353808618181, 27.30773890519211, 25.773352091234191, 26.098507232510268, 25.94180688644807, 25.792046525172051, 25.578796939058691, 25.74196692214543, 26.060491960778201, 25.879796863404881, 25.75386919274499, 25.524172491484421, 27.085055639167951, 27.194409496267198, 27.256556124665511, 27.49238485696808, 27.35215044678332] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:25.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089159167230711, 27.19531225765456, 27.2005555769118, 27.467353808618181, 27.30773890519211, 25.773352091234191, 26.098507232510268, 25.94180688644807, 25.792046525172051, 25.578796939058691, 25.74196692214543, 26.060491960778201, 25.879796863404881, 25.75386919274499, 25.524172491484421, 27.085055639167951, 27.194409496267198, 27.256556124665511, 27.49238485696808, 27.35215044678332] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:22.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26658654 -27.37246474 -27.16521557 -27.18835455 -27.19448385 -27.26658654 -27.37246474 -27.16521557 -27.18835455 -27.19448385 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28713496466 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25596215 -27.36941554 -27.15510231 -27.18205291 -27.19243325 -27.25596215 -27.36941554 -27.15510231 -27.18205291 -27.19243325 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28734324968 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0811762797135, 27.15963557032471, 27.17939619681048, 27.5024041947628, 27.363369399765741, 25.7780665386388, 26.094719302471901, 25.950168287845099, 25.760315132900232, 25.566836305693879, 25.79678649272045, 26.119958092091959, 25.964317656760851, 25.790841190812259, 25.581225953743619, 27.056546159857529, 27.139893669221831, 27.17124721057672, 27.448205494314902, 27.319637070217439] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:26.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.0811762797135, 27.15963557032471, 27.17939619681048, 27.5024041947628, 27.363369399765741, 25.7780665386388, 26.094719302471901, 25.950168287845099, 25.760315132900232, 25.566836305693879, 25.79678649272045, 26.119958092091959, 25.964317656760851, 25.790841190812259, 25.581225953743619, 27.056546159857529, 27.139893669221831, 27.17124721057672, 27.448205494314902, 27.319637070217439] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26658254 -27.37246922 -27.16521384 -27.18835196 -27.19447878 -27.26658254 -27.37246922 -27.16521384 -27.18835196 -27.19447878 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2865550931 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25595692 -27.36942148 -27.15509805 -27.18204948 -27.19243159 -27.25595692 -27.36942148 -27.15509805 -27.18204948 -27.19243159 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28644539636 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.12.4', 'sig.inp.12.3', 'sig.inp.12.2', 'sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.4 sig.inp.12.3 sig.inp.12.2 sig.inp.12.1 files to average over: ['sig.inp.12.4', 'sig.inp.12.3', 'sig.inp.12.2', 'sig.inp.12.1'] output: sig.inp s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 11 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:22.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.089796825613682, 27.180806092047007, 27.206846161236157, 27.485831305629784, 27.343968417740125, 25.773642492627406, 26.097999845160547, 25.937566711543496, 25.775493156981796, 25.563123494475356, 25.769276640028881, 26.087421922706003, 25.917772442808769, 25.762366818591822, 25.557319106849331, 27.075429107915653, 27.173019171271495, 27.212491274014759, 27.488516586868922, 27.329600270903736] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:26.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26111738 -27.37141374 -27.16015873 -27.18379275 -27.19442917 -27.26111738 -27.37141374 -27.16015873 -27.18379275 -27.19442917 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29011221972 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25603203 -27.36469838 -27.15494572 -27.17780523 -27.18694921 -27.25603203 -27.36469838 -27.15494572 -27.17780523 -27.18694921 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28477521954 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.08475582990738, 27.15549946563636, 27.179610650160441, 27.483562894968259, 27.341276424334978, 25.771871753587622, 26.11842082225844, 25.96323827447177, 25.774813085138248, 25.5532736382292, 25.72009720220521, 26.039094084423262, 25.87171249454164, 25.714566449516209, 25.51124041709684, 27.104933965700798, 27.211934801516659, 27.253413005451979, 27.552193789467118, 27.372058117419751] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:33.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (2major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.08475582990738, 27.15549946563636, 27.179610650160441, 27.483562894968259, 27.341276424334978, 25.771871753587622, 26.11842082225844, 25.96323827447177, 25.774813085138248, 25.5532736382292, 25.72009720220521, 26.039094084423262, 25.87171249454164, 25.714566449516209, 25.51124041709684, 27.104933965700798, 27.211934801516659, 27.253413005451979, 27.552193789467118, 27.372058117419751] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:21.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26112074 -27.37141785 -27.16015936 -27.1837939 -27.19443166 -27.26112074 -27.37141785 -27.16015936 -27.1837939 -27.19443166 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28099289625 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25603608 -27.36470244 -27.15494771 -27.17780678 -27.18695146 -27.25603608 -27.36470244 -27.15494771 -27.17780678 -27.18695146 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28282499515 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.125866716097178, 27.224921067888761, 27.245851193367098, 27.561873227865419, 27.386519524858269, 25.7030802895056, 26.022883086071641, 25.867459341438899, 25.704379064463801, 25.49985887611922, 25.852338815349519, 26.168729274411401, 25.983360496214289, 25.8404809780222, 25.637846804924251, 26.977962665920451, 27.10131969865045, 27.173366890130421, 27.427930269078342, 27.23779319885147] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:27.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.125866716097178, 27.224921067888761, 27.245851193367098, 27.561873227865419, 27.386519524858269, 25.7030802895056, 26.022883086071641, 25.867459341438899, 25.704379064463801, 25.49985887611922, 25.852338815349519, 26.168729274411401, 25.983360496214289, 25.8404809780222, 25.637846804924251, 26.977962665920451, 27.10131969865045, 27.173366890130421, 27.427930269078342, 27.23779319885147] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:20.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26112317 -27.37141978 -27.16016064 -27.18379395 -27.19442897 -27.26112317 -27.37141978 -27.16016064 -27.18379395 -27.19442897 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28819397684 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25603958 -27.36470529 -27.15494846 -27.17780881 -27.18695761 -27.25603958 -27.36470529 -27.15494846 -27.17780881 -27.18695761 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28472767334 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.969213479812488, 27.0831483795967, 27.11546370088681, 27.362900958140361, 27.184029959034, 25.88046682671381, 26.2195717565892, 26.075528454441759, 25.90417519319044, 25.704455426910538, 25.66643516825339, 25.980005122459019, 25.831644739821161, 25.666728999206011, 25.45504331322844, 27.16939567497921, 27.25561417731895, 27.281739969050371, 27.563178922325879, 27.425085353096762] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:26.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.969213479812488, 27.0831483795967, 27.11546370088681, 27.362900958140361, 27.184029959034, 25.88046682671381, 26.2195717565892, 26.075528454441759, 25.90417519319044, 25.704455426910538, 25.66643516825339, 25.980005122459019, 25.831644739821161, 25.666728999206011, 25.45504331322844, 27.16939567497921, 27.25561417731895, 27.281739969050371, 27.563178922325879, 27.425085353096762] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:20.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26112 -27.37141545 -27.16015984 -27.18379454 -27.19443448 -27.26112 -27.37141545 -27.16015984 -27.18379454 -27.19443448 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2781558401 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25603604 -27.3646992 -27.15494745 -27.1778061 -27.18694784 -27.25603604 -27.3646992 -27.15494745 -27.1778061 -27.18694784 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28950408605 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.13.4', 'sig.inp.13.3', 'sig.inp.13.2', 'sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.4 sig.inp.13.3 sig.inp.13.2 sig.inp.13.1 files to average over: ['sig.inp.13.4', 'sig.inp.13.3', 'sig.inp.13.2', 'sig.inp.13.1'] output: sig.inp s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 18 12 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:22.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.086363451015348, 27.181172932781408, 27.212773681451775, 27.496491185693781, 27.343231674108036, 25.754040760073195, 26.083735925135958, 25.928298833757765, 25.76019332563115, 25.546313881181803, 25.808673608949448, 26.125095869284635, 25.962847619728645, 25.805063631842906, 25.607746424306686, 27.031882829040502, 27.139184946566367, 27.175441729275455, 27.452159593268895, 27.272068985750821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:24.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26620284 -27.37135433 -27.16704538 -27.18892388 -27.1952454 -27.26620284 -27.37135433 -27.16704538 -27.18892388 -27.1952454 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28826733832 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26172378 -27.36870495 -27.16242232 -27.18527897 -27.19242064 -27.26172378 -27.36870495 -27.16242232 -27.18527897 -27.19242064 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28662131874 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.004716536718409, 27.113538420885209, 27.14502748987195, 27.40388123565597, 27.242930400191899, 25.86158940847892, 26.189623315589731, 26.010488788196898, 25.873303349038189, 25.654907154053419, 25.718784630061169, 26.029820269898039, 25.851190500780572, 25.6974707529703, 25.491795468255731, 27.119593930921489, 27.200711140706229, 27.27307931999211, 27.536201485675289, 27.41789437909711] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:26.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.004716536718409, 27.113538420885209, 27.14502748987195, 27.40388123565597, 27.242930400191899, 25.86158940847892, 26.189623315589731, 26.010488788196898, 25.873303349038189, 25.654907154053419, 25.718784630061169, 26.029820269898039, 25.851190500780572, 25.6974707529703, 25.491795468255731, 27.119593930921489, 27.200711140706229, 27.27307931999211, 27.536201485675289, 27.41789437909711] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26619748 -27.37135311 -27.16704234 -27.18892114 -27.1952464 -27.26619748 -27.37135311 -27.16704234 -27.18892114 -27.1952464 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28571243622 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26171985 -27.36870146 -27.1624207 -27.185277 -27.19241304 -27.26171985 -27.36870146 -27.1624207 -27.185277 -27.19241304 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28425364943 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.1464710190827, 27.234790012367, 27.268559931443122, 27.567267121063651, 27.475088755089089, 25.685064282874841, 25.981287295740309, 25.836796636402521, 25.680616408461841, 25.446559797709781, 25.958271330678631, 26.278605964784809, 26.11397448488685, 25.966356167635379, 25.77764474167482, 26.921405681037161, 27.010420735309221, 27.037052987265049, 27.30071287779543, 27.13800849913445] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.04system 3:30.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.1464710190827, 27.234790012367, 27.268559931443122, 27.567267121063651, 27.475088755089089, 25.685064282874841, 25.981287295740309, 25.836796636402521, 25.680616408461841, 25.446559797709781, 25.958271330678631, 26.278605964784809, 26.11397448488685, 25.966356167635379, 25.77764474167482, 26.921405681037161, 27.010420735309221, 27.037052987265049, 27.30071287779543, 27.13800849913445] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:22.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26619618 -27.37135617 -27.1670422 -27.18891984 -27.19523582 -27.26619618 -27.37135617 -27.1670422 -27.18891984 -27.19523582 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29115984887 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26171916 -27.36870902 -27.16241915 -27.1852767 -27.19242264 -27.26171916 -27.36870902 -27.16241915 -27.1852767 -27.19242264 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.27994233343 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.814084383828479, 26.968152789340849, 26.943781580124579, 27.225951121441881, 26.988072208353589, 26.058373371997131, 26.374590041024721, 26.247855217569061, 26.05852353215537, 25.891559051264281, 25.657927741841089, 25.966373952298241, 25.773946489939441, 25.647944232023541, 25.415814445139901, 27.177295432709961, 27.27207083096318, 27.341048106122511, 27.5786970255418, 27.466705057105639] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:31.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.814084383828479, 26.968152789340849, 26.943781580124579, 27.225951121441881, 26.988072208353589, 26.058373371997131, 26.374590041024721, 26.247855217569061, 26.05852353215537, 25.891559051264281, 25.657927741841089, 25.966373952298241, 25.773946489939441, 25.647944232023541, 25.415814445139901, 27.177295432709961, 27.27207083096318, 27.341048106122511, 27.5786970255418, 27.466705057105639] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26619854 -27.37134402 -27.16704387 -27.18892312 -27.1952495 -27.26619854 -27.37134402 -27.16704387 -27.18892312 -27.1952495 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.27948749628 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26171954 -27.36869172 -27.16242129 -27.18527705 -27.19240976 -27.26171954 -27.36869172 -27.16242129 -27.18527705 -27.19240976 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.29131771639 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.14.4', 'sig.inp.14.3', 'sig.inp.14.2', 'sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.4 sig.inp.14.3 sig.inp.14.2 sig.inp.14.1 files to average over: ['sig.inp.14.4', 'sig.inp.14.3', 'sig.inp.14.2', 'sig.inp.14.1'] output: sig.inp s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 13 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:21.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.051051326732878, 27.164573160850313, 27.186963195998004, 27.452023714562799, 27.305223086641533, 25.803423935559756, 26.109366829047637, 25.950245496984898, 25.800395970535334, 25.590579446458708, 25.866151217227973, 26.185154386249287, 26.015566487996836, 25.869482753790955, 25.673620884420401, 26.99109380709114, 27.090562292239607, 27.135549531947792, 27.380281350471044, 27.222577377843507] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:29.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26549553 -27.37396916 -27.16434295 -27.19188676 -27.19738873 -27.26549553 -27.37396916 -27.16434295 -27.19188676 -27.19738873 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28644945128 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25909559 -27.37058573 -27.15951369 -27.18278903 -27.19290206 -27.25909559 -27.37058573 -27.15951369 -27.18278903 -27.19290206 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.27782854732 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.976625178240269, 27.11979121516968, 27.148896356978611, 27.39770851583171, 27.186476107563479, 25.876279859787431, 26.18867730690668, 26.01556442237214, 25.863450667678212, 25.675200224442751, 25.753695961138149, 26.08428369937802, 25.903934429279829, 25.76862236878339, 25.57208967463928, 27.09203074812195, 27.168564252115971, 27.19769338635561, 27.463459652782099, 27.304539323601091] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:27.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.976625178240269, 27.11979121516968, 27.148896356978611, 27.39770851583171, 27.186476107563479, 25.876279859787431, 26.18867730690668, 26.01556442237214, 25.863450667678212, 25.675200224442751, 25.753695961138149, 26.08428369937802, 25.903934429279829, 25.76862236878339, 25.57208967463928, 27.09203074812195, 27.168564252115971, 27.19769338635561, 27.463459652782099, 27.304539323601091] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:23.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26549954 -27.37396909 -27.16434589 -27.19189078 -27.19739829 -27.26549954 -27.37396909 -27.16434589 -27.19189078 -27.19739829 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28393105152 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25910088 -27.37058461 -27.15951752 -27.18279189 -27.1929022 -27.25910088 -27.37058461 -27.15951752 -27.18279189 -27.1929022 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2889680264 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.116398796358158, 27.231438866492809, 27.25546090088919, 27.553069380599791, 27.381037375998531, 25.719346840878121, 26.031115219689369, 25.862320456301958, 25.697033763553112, 25.501657759124299, 25.870004688745471, 26.17455031792997, 26.008878740900421, 25.86514904901972, 25.659006609855719, 26.989372347028329, 27.108041125506269, 27.146532287546091, 27.398956395277938, 27.23970742472865] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 3:28.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.116398796358158, 27.231438866492809, 27.25546090088919, 27.553069380599791, 27.381037375998531, 25.719346840878121, 26.031115219689369, 25.862320456301958, 25.697033763553112, 25.501657759124299, 25.870004688745471, 26.17455031792997, 26.008878740900421, 25.86514904901972, 25.659006609855719, 26.989372347028329, 27.108041125506269, 27.146532287546091, 27.398956395277938, 27.23970742472865] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26549655 -27.3739707 -27.16434302 -27.19188683 -27.19738749 -27.26549655 -27.3739707 -27.16434302 -27.19188683 -27.19738749 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28271102632 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25909912 -27.37058779 -27.15951539 -27.18279088 -27.19290697 -27.25909912 -27.37058779 -27.15951539 -27.18279088 -27.19290697 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28398556797 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.985066092237801, 27.074551011965308, 27.12709567206878, 27.406451434422909, 27.25203852465625, 25.861512651012099, 26.196291830233939, 26.023288117923851, 25.852781384557961, 25.64266031515896, 25.690417602685059, 26.002634114943518, 25.835712319163068, 25.696610286972479, 25.438573762907801, 27.131521456831418, 27.226613498842589, 27.271100407267639, 27.5346731666578, 27.441588804269731] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:31.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.985066092237801, 27.074551011965308, 27.12709567206878, 27.406451434422909, 27.25203852465625, 25.861512651012099, 26.196291830233939, 26.023288117923851, 25.852781384557961, 25.64266031515896, 25.690417602685059, 26.002634114943518, 25.835712319163068, 25.696610286972479, 25.438573762907801, 27.131521456831418, 27.226613498842589, 27.271100407267639, 27.5346731666578, 27.441588804269731] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:21.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26550427 -27.37398227 -27.16434688 -27.19189127 -27.19740055 -27.26550427 -27.37398227 -27.16434688 -27.19189127 -27.19740055 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2843146299 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25910165 -27.37059784 -27.15951599 -27.18279084 -27.19290337 -27.25910165 -27.37059784 -27.15951599 -27.18279084 -27.19290337 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2896097892 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.15.4', 'sig.inp.15.3', 'sig.inp.15.2', 'sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.4 sig.inp.15.3 sig.inp.15.2 sig.inp.15.1 files to average over: ['sig.inp.15.4', 'sig.inp.15.3', 'sig.inp.15.2', 'sig.inp.15.1'] output: sig.inp s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 14 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:24.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050561019426858, 27.160767765491777, 27.18900707920896, 27.471364684518456, 27.295834157041543, 25.795912790958841, 26.118534971700683, 25.947126457975635, 25.785369015669499, 25.582098024758828, 25.797670808773155, 26.112469285919136, 25.946574580098687, 25.800258844876204, 25.587227380763792, 27.052252263542314, 27.149982209897004, 27.178857257582564, 27.443931203965391, 27.298565155187411] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 3:21.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26030016 -27.36523213 -27.15614109 -27.18408985 -27.18640729 -27.26030016 -27.36523213 -27.15614109 -27.18408985 -27.18640729 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28812841243 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25348921 -27.36526781 -27.15195995 -27.17733774 -27.18693739 -27.25348921 -27.36526781 -27.15195995 -27.17733774 -27.18693739 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28114176303 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070766972023449, 27.154757800802098, 27.213920835236461, 27.450217098404281, 27.343390181121489, 25.77661491641069, 26.093489731940782, 25.92431225810903, 25.78567776264968, 25.56214515743595, 25.771368444749498, 26.06859620303743, 25.905925717191181, 25.762154128860281, 25.557626728311739, 27.047946453968649, 27.151305897543359, 27.219719414929209, 27.4772683408438, 27.344215097576811] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:27.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.070766972023449, 27.154757800802098, 27.213920835236461, 27.450217098404281, 27.343390181121489, 25.77661491641069, 26.093489731940782, 25.92431225810903, 25.78567776264968, 25.56214515743595, 25.771368444749498, 26.06859620303743, 25.905925717191181, 25.762154128860281, 25.557626728311739, 27.047946453968649, 27.151305897543359, 27.219719414929209, 27.4772683408438, 27.344215097576811] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:22.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26030426 -27.36524805 -27.15614106 -27.18409009 -27.18641094 -27.26030426 -27.36524805 -27.15614106 -27.18409009 -27.18641094 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28330442553 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25349102 -27.36528317 -27.15195961 -27.17733695 -27.18693796 -27.25349102 -27.36528317 -27.15195961 -27.17733695 -27.18693796 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28499113918 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.110142633072989, 27.174418749390291, 27.203990320499418, 27.445182844750171, 27.341715692541079, 25.777896185758639, 26.088994397737149, 25.909212071738121, 25.785123735053151, 25.579141001808381, 25.769808280410889, 26.088711867793592, 25.930118636213638, 25.782718773881982, 25.553482984766969, 27.082558588170681, 27.151919517455742, 27.188272182486941, 27.45018277084775, 27.35020087301633] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 3:27.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.110142633072989, 27.174418749390291, 27.203990320499418, 27.445182844750171, 27.341715692541079, 25.777896185758639, 26.088994397737149, 25.909212071738121, 25.785123735053151, 25.579141001808381, 25.769808280410889, 26.088711867793592, 25.930118636213638, 25.782718773881982, 25.553482984766969, 27.082558588170681, 27.151919517455742, 27.188272182486941, 27.45018277084775, 27.35020087301633] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26029729 -27.36523829 -27.15613997 -27.18408868 -27.18640691 -27.26029729 -27.36523829 -27.15613997 -27.18408868 -27.18640691 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28353743614 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25348225 -27.36527325 -27.15195737 -27.1773351 -27.18693414 -27.25348225 -27.36527325 -27.15195737 -27.1773351 -27.18693414 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28863610272 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.048756584738811, 27.15675011633391, 27.209737852858659, 27.472270972403759, 27.326213341390272, 25.79503786908948, 26.10226426049681, 25.932379482916382, 25.772881975228849, 25.56684174395286, 25.824175949261061, 26.157140138391231, 25.992758306073021, 25.838282020753709, 25.60842937484593, 27.016828761690761, 27.120011572398269, 27.143571927424471, 27.436484192698082, 27.273946461606499] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:28.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.048756584738811, 27.15675011633391, 27.209737852858659, 27.472270972403759, 27.326213341390272, 25.79503786908948, 26.10226426049681, 25.932379482916382, 25.772881975228849, 25.56684174395286, 25.824175949261061, 26.157140138391231, 25.992758306073021, 25.838282020753709, 25.60842937484593, 27.016828761690761, 27.120011572398269, 27.143571927424471, 27.436484192698082, 27.273946461606499] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 3:20.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26030108 -27.36523243 -27.15614044 -27.18408947 -27.18640455 -27.26030108 -27.36523243 -27.15614044 -27.18408947 -27.18640455 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28934301223 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25348797 -27.36526932 -27.15195849 -27.17733601 -27.18693702 -27.25348797 -27.36526932 -27.15195849 -27.17733601 -27.18693702 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28419283037 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.16.4', 'sig.inp.16.3', 'sig.inp.16.2', 'sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.4 sig.inp.16.3 sig.inp.16.2 sig.inp.16.1 files to average over: ['sig.inp.16.4', 'sig.inp.16.3', 'sig.inp.16.2', 'sig.inp.16.1'] output: sig.inp s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 15 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:23.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.050044014149115, 27.147044945400747, 27.187225819573555, 27.440235916543788, 27.302972676019273, 25.809799783660669, 26.124533046001208, 25.955692648365581, 25.802773445201161, 25.598984693980498, 25.765592001527356, 26.077874892757649, 25.908204828203456, 25.76657692820671, 25.548906153599624, 27.061773588626487, 27.160671976327329, 27.217770670813735, 27.482626662219936, 27.34124218874258] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:26.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25222571 -27.36144008 -27.15079755 -27.17352233 -27.18166801 -27.25222571 -27.36144008 -27.15079755 -27.17352233 -27.18166801 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2819825425 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24517129 -27.35768922 -27.14515176 -27.16997672 -27.17964994 -27.24517129 -27.35768922 -27.14515176 -27.16997672 -27.17964994 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28435772922 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.11357495314914, 27.180773216758869, 27.224988615112689, 27.50590978890088, 27.37416996106051, 25.727929613368111, 26.057066284773931, 25.887950902158849, 25.731457189332499, 25.529302625410221, 25.802049717749259, 26.11900340843426, 25.96405133525937, 25.793433265950348, 25.612639520132301, 27.034537781371341, 27.140231523858411, 27.17515104103995, 27.451508460855411, 27.264497400851429] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:27.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+778minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.11357495314914, 27.180773216758869, 27.224988615112689, 27.50590978890088, 27.37416996106051, 25.727929613368111, 26.057066284773931, 25.887950902158849, 25.731457189332499, 25.529302625410221, 25.802049717749259, 26.11900340843426, 25.96405133525937, 25.793433265950348, 25.612639520132301, 27.034537781371341, 27.140231523858411, 27.17515104103995, 27.451508460855411, 27.264497400851429] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:22.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25222854 -27.36144285 -27.15079989 -27.17352362 -27.18166727 -27.25222854 -27.36144285 -27.15079989 -27.17352362 -27.18166727 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28509125902 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24517338 -27.35769348 -27.14515229 -27.16997835 -27.17965605 -27.24517338 -27.35769348 -27.14515229 -27.16997835 -27.17965605 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2800557989 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.996633306366459, 27.105905692362931, 27.13457577802879, 27.431854916004891, 27.221735951990791, 25.836014577407159, 26.164873153003128, 26.004967989554199, 25.836139065591581, 25.652244716288401, 25.696745979189231, 26.01216572064374, 25.828778656365461, 25.696401003153738, 25.461859834861379, 27.122901398979181, 27.209065035814131, 27.271910345079849, 27.53067933661648, 27.4195460154607] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 3:32.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.996633306366459, 27.105905692362931, 27.13457577802879, 27.431854916004891, 27.221735951990791, 25.836014577407159, 26.164873153003128, 26.004967989554199, 25.836139065591581, 25.652244716288401, 25.696745979189231, 26.01216572064374, 25.828778656365461, 25.696401003153738, 25.461859834861379, 27.122901398979181, 27.209065035814131, 27.271910345079849, 27.53067933661648, 27.4195460154607] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:20.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+784minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25223076 -27.36144614 -27.15080052 -27.17352509 -27.18167483 -27.25223076 -27.36144614 -27.15080052 -27.17352509 -27.18167483 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28385373779 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24517901 -27.35769507 -27.14515511 -27.16998043 -27.17965429 -27.24517901 -27.35769507 -27.14515511 -27.16998043 -27.17965429 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28301241321 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.17966359297111, 27.256463874359969, 27.301314527829721, 27.604678609944131, 27.476648374115641, 25.647309690601411, 25.963443250803341, 25.796871115003761, 25.63114799335434, 25.41838117335768, 25.828845149293262, 26.152394727404509, 25.97736526467596, 25.81023134223501, 25.617856200698569, 27.020920110075281, 27.10354641132777, 27.14810969301843, 27.435934843969449, 27.269850002310879] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:28.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.17966359297111, 27.256463874359969, 27.301314527829721, 27.604678609944131, 27.476648374115641, 25.647309690601411, 25.963443250803341, 25.796871115003761, 25.63114799335434, 25.41838117335768, 25.828845149293262, 26.152394727404509, 25.97736526467596, 25.81023134223501, 25.617856200698569, 27.020920110075281, 27.10354641132777, 27.14810969301843, 27.435934843969449, 27.269850002310879] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:21.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25222832 -27.36144712 -27.15079995 -27.17352372 -27.18166695 -27.25222832 -27.36144712 -27.15079995 -27.17352372 -27.18166695 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28836931965 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24517623 -27.35769851 -27.14515379 -27.1699799 -27.17965984 -27.24517623 -27.35769851 -27.14515379 -27.1699799 -27.17965984 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28654347683 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.17.4', 'sig.inp.17.3', 'sig.inp.17.2', 'sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.4 sig.inp.17.3 sig.inp.17.2 sig.inp.17.1 files to average over: ['sig.inp.17.4', 'sig.inp.17.3', 'sig.inp.17.2', 'sig.inp.17.1'] output: sig.inp s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 16 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:21.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.076052310003433, 27.159938328284614, 27.193958641172895, 27.486015457948564, 27.328919846520833, 25.765227450866675, 26.090450217637759, 25.93083830545968, 25.762698066506129, 25.565476231872779, 25.737407264501993, 26.054081259926456, 25.882221627443506, 25.725105076085519, 25.520465741461916, 27.093606396777396, 27.18159444412111, 27.225204796861679, 27.51333348561197, 27.359958840333217] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:22.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25067663 -27.35815956 -27.1482331 -27.1741999 -27.18017657 -27.25067663 -27.35815956 -27.1482331 -27.1741999 -27.18017657 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28464953002 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24523493 -27.35381493 -27.14276923 -27.16950836 -27.17625463 -27.24523493 -27.35381493 -27.14276923 -27.16950836 -27.17625463 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28385836772 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.085050740839321, 27.17733184876915, 27.206130334141321, 27.48572366994523, 27.386654912739541, 25.756931022579181, 26.0719458323432, 25.90664469510936, 25.74774679308981, 25.49891362362688, 25.75208036980321, 26.067552776273839, 25.895791224036731, 25.72180382476299, 25.538526860287369, 27.0906798348447, 27.172070993893641, 27.227643071275839, 27.511824947364019, 27.355753380273612] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:27.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.085050740839321, 27.17733184876915, 27.206130334141321, 27.48572366994523, 27.386654912739541, 25.756931022579181, 26.0719458323432, 25.90664469510936, 25.74774679308981, 25.49891362362688, 25.75208036980321, 26.067552776273839, 25.895791224036731, 25.72180382476299, 25.538526860287369, 27.0906798348447, 27.172070993893641, 27.227643071275839, 27.511824947364019, 27.355753380273612] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:23.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25067394 -27.35815866 -27.14823182 -27.1741985 -27.18017378 -27.25067394 -27.35815866 -27.14823182 -27.1741985 -27.18017378 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28179908525 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24523521 -27.35381401 -27.14277021 -27.16950935 -27.1762569 -27.24523521 -27.35381401 -27.14277021 -27.16950935 -27.1762569 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28648033169 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.121047113760671, 27.232687176249058, 27.286433496024859, 27.600801285127488, 27.393152464743221, 25.682264475751591, 26.000652207432019, 25.813707247425938, 25.659814311559469, 25.476477994507469, 25.779945151220812, 26.104958379466051, 25.911850004077522, 25.761807094531061, 25.566701132055002, 27.055054199436171, 27.154664377376701, 27.207851454548059, 27.493101834981321, 27.30792733553919] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:28.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.121047113760671, 27.232687176249058, 27.286433496024859, 27.600801285127488, 27.393152464743221, 25.682264475751591, 26.000652207432019, 25.813707247425938, 25.659814311559469, 25.476477994507469, 25.779945151220812, 26.104958379466051, 25.911850004077522, 25.761807094531061, 25.566701132055002, 27.055054199436171, 27.154664377376701, 27.207851454548059, 27.493101834981321, 27.30792733553919] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:20.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25067904 -27.35815918 -27.14823408 -27.17420035 -27.18017478 -27.25067904 -27.35815918 -27.14823408 -27.17420035 -27.18017478 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28588759126 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24524088 -27.35381586 -27.14277147 -27.16951132 -27.17626193 -27.24524088 -27.35381586 -27.14277147 -27.16951132 -27.17626193 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2804805423 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.010328149397331, 27.139879200402419, 27.165471963242471, 27.471004302955819, 27.261856042146299, 25.820564301052642, 26.121813094784962, 25.968135192074481, 25.803168874302571, 25.62104129308652, 25.642493563564599, 25.973804010987859, 25.8113424524823, 25.644582573106469, 25.40270093400623, 27.174715005089951, 27.228366182119419, 27.273624113656531, 27.589175950994939, 27.49557230189453] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:29.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+778minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.010328149397331, 27.139879200402419, 27.165471963242471, 27.471004302955819, 27.261856042146299, 25.820564301052642, 26.121813094784962, 25.968135192074481, 25.803168874302571, 25.62104129308652, 25.642493563564599, 25.973804010987859, 25.8113424524823, 25.644582573106469, 25.40270093400623, 27.174715005089951, 27.228366182119419, 27.273624113656531, 27.589175950994939, 27.49557230189453] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:21.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25067743 -27.35816539 -27.14823224 -27.17419954 -27.18018008 -27.25067743 -27.35816539 -27.14823224 -27.17419954 -27.18018008 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28024634254 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24523884 -27.35381963 -27.14277049 -27.16950923 -27.17625355 -27.24523884 -27.35381963 -27.14277049 -27.16950923 -27.17625355 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28519567331 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.18.4', 'sig.inp.18.3', 'sig.inp.18.2', 'sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.4 sig.inp.18.3 sig.inp.18.2 sig.inp.18.1 files to average over: ['sig.inp.18.4', 'sig.inp.18.3', 'sig.inp.18.2', 'sig.inp.18.1'] output: sig.inp s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 17 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 3:23.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.093739328949606, 27.199470038021516, 27.244148000947934, 27.547749780694453, 27.375156606541914, 25.723282762411095, 26.03364880207166, 25.864514850464914, 25.703804872772032, 25.505697056718137, 25.75616281059061, 26.076983171370767, 25.908152434086194, 25.739526504284502, 25.540346747797138, 27.073554283888612, 27.162347116126739, 27.203941998086684, 27.510075767027914, 27.345816273860148] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:21.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26178667 -27.36753408 -27.15863045 -27.18808111 -27.19134104 -27.26178667 -27.36753408 -27.15863045 -27.18808111 -27.19134104 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28433866803 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25766457 -27.36564923 -27.15602317 -27.18114056 -27.18897085 -27.25766457 -27.36564923 -27.15602317 -27.18114056 -27.18897085 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28692760881 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.135010502624649, 27.207162927907859, 27.264694675416571, 27.537358710827441, 27.39861955182414, 25.711877995000869, 26.04722121323551, 25.86867346004929, 25.700655889872511, 25.501868778482681, 25.761029007928659, 26.08409094987174, 25.91353086206399, 25.77697921628544, 25.54501589721766, 27.07783189749879, 27.17117552873518, 27.215706689209561, 27.476551118131809, 27.343404997547299] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:27.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.135010502624649, 27.207162927907859, 27.264694675416571, 27.537358710827441, 27.39861955182414, 25.711877995000869, 26.04722121323551, 25.86867346004929, 25.700655889872511, 25.501868778482681, 25.761029007928659, 26.08409094987174, 25.91353086206399, 25.77697921628544, 25.54501589721766, 27.07783189749879, 27.17117552873518, 27.215706689209561, 27.476551118131809, 27.343404997547299] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:23.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26178132 -27.36752437 -27.15862803 -27.18807892 -27.19133644 -27.26178132 -27.36752437 -27.15862803 -27.18807892 -27.19133644 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28415747347 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2576566 -27.36563924 -27.15601986 -27.1811368 -27.1889639 -27.2576566 -27.36563924 -27.15601986 -27.1811368 -27.1889639 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28609067175 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.995944621114869, 27.090885277214561, 27.12791646347754, 27.404518421464228, 27.225496948618911, 25.866644283042628, 26.19988896492837, 26.019714287099671, 25.8491346833728, 25.660072913588351, 25.768424577823851, 26.080492206041558, 25.947625607938591, 25.753039037277301, 25.554190707834081, 27.072587164496881, 27.16757583135859, 27.177126745122891, 27.502929119909869, 27.34082226356497] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:27.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.995944621114869, 27.090885277214561, 27.12791646347754, 27.404518421464228, 27.225496948618911, 25.866644283042628, 26.19988896492837, 26.019714287099671, 25.8491346833728, 25.660072913588351, 25.768424577823851, 26.080492206041558, 25.947625607938591, 25.753039037277301, 25.554190707834081, 27.072587164496881, 27.16757583135859, 27.177126745122891, 27.502929119909869, 27.34082226356497] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:21.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.26177781 -27.36751813 -27.15862621 -27.18807762 -27.19133568 -27.26177781 -27.36751813 -27.15862621 -27.18807762 -27.19133568 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28761713494 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25765507 -27.36563169 -27.15602 -27.18113647 -27.18895937 -27.25765507 -27.36563169 -27.15602 -27.18113647 -27.18895937 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28492561451 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.052112466036061, 27.188148974157681, 27.211137500131571, 27.448232341901711, 27.297776498059509, 25.79944375333714, 26.09914358497932, 25.9442446264948, 25.786289200733929, 25.587320691806049, 25.827345205394121, 26.15174620062562, 26.000130749198881, 25.832419322995431, 25.640474071401151, 27.010757190776911, 27.125975540622999, 27.145832128996389, 27.429459598275621, 27.228637354901821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:28.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.052112466036061, 27.188148974157681, 27.211137500131571, 27.448232341901711, 27.297776498059509, 25.79944375333714, 26.09914358497932, 25.9442446264948, 25.786289200733929, 25.587320691806049, 25.827345205394121, 26.15174620062562, 26.000130749198881, 25.832419322995431, 25.640474071401151, 27.010757190776911, 27.125975540622999, 27.145832128996389, 27.429459598275621, 27.228637354901821] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:22.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2617806 -27.36751317 -27.15862801 -27.18807917 -27.19133507 -27.2617806 -27.36751317 -27.15862801 -27.18807917 -27.19133507 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28782673902 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25765527 -27.36562767 -27.15601999 -27.18113655 -27.18896209 -27.25765527 -27.36562767 -27.15601999 -27.18113655 -27.18896209 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28295433801 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.19.4', 'sig.inp.19.3', 'sig.inp.19.2', 'sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.4 sig.inp.19.3 sig.inp.19.2 sig.inp.19.1 files to average over: ['sig.inp.19.4', 'sig.inp.19.3', 'sig.inp.19.2', 'sig.inp.19.1'] output: sig.inp s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 18 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:26.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.044945425748288, 27.147132618911947, 27.190625501449098, 27.449006182519341, 27.294985801938346, 25.806671391186789, 26.124069164861119, 25.954813267925228, 25.79332247800475, 25.598534230901031, 25.795187466269116, 26.114368623954554, 25.963052148908474, 25.799579105721634, 25.593307693282448, 27.043513920235554, 27.152414516418787, 27.17368735293887, 27.460733700269358, 27.289386392495985] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 3:24.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25318405 -27.36351452 -27.15457769 -27.17705328 -27.18629498 -27.25318405 -27.36351452 -27.15457769 -27.17705328 -27.18629498 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28773564917 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25453493 -27.367095 -27.1557431 -27.17909776 -27.18886574 -27.25453493 -27.367095 -27.1557431 -27.17909776 -27.18886574 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28463858379 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.049288119248601, 27.16641898865365, 27.217147468838331, 27.452765755927601, 27.291368961066329, 25.789700019936092, 26.10632564828472, 25.928312978597049, 25.777133970279301, 25.580702373090169, 25.80121771559681, 26.09534678337187, 25.966395195235599, 25.787033828887271, 25.611152449596801, 27.03897497134794, 27.13542595582615, 27.161556910737382, 27.457085777427121, 27.29965936522413] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:25.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+778minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.049288119248601, 27.16641898865365, 27.217147468838331, 27.452765755927601, 27.291368961066329, 25.789700019936092, 26.10632564828472, 25.928312978597049, 25.777133970279301, 25.580702373090169, 25.80121771559681, 26.09534678337187, 25.966395195235599, 25.787033828887271, 25.611152449596801, 27.03897497134794, 27.13542595582615, 27.161556910737382, 27.457085777427121, 27.29965936522413] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:22.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2531835 -27.36352278 -27.15457652 -27.17705272 -27.18629691 -27.2531835 -27.36352278 -27.15457652 -27.17705272 -27.18629691 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28664159428 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25454046 -27.36710229 -27.1557465 -27.17910043 -27.18886944 -27.25454046 -27.36710229 -27.1557465 -27.17910043 -27.18886944 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28701530023 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.009009555011112, 27.118996369774329, 27.135958264910069, 27.4399163144193, 27.235947637597061, 25.823527911536232, 26.139111101573089, 25.998203025598968, 25.808981708955059, 25.648724504386191, 25.701364103532342, 26.001826947265322, 25.847980508867121, 25.679122266834831, 25.465727697649641, 27.114043118215179, 27.222223368951781, 27.27483369483317, 27.56330041631718, 27.423395922232899] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:26.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.009009555011112, 27.118996369774329, 27.135958264910069, 27.4399163144193, 27.235947637597061, 25.823527911536232, 26.139111101573089, 25.998203025598968, 25.808981708955059, 25.648724504386191, 25.701364103532342, 26.001826947265322, 25.847980508867121, 25.679122266834831, 25.465727697649641, 27.114043118215179, 27.222223368951781, 27.27483369483317, 27.56330041631718, 27.423395922232899] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:22.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25318977 -27.36352851 -27.15457951 -27.17705508 -27.18630165 -27.25318977 -27.36352851 -27.15457951 -27.17705508 -27.18630165 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.27921023858 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25454216 -27.36710793 -27.15574593 -27.17910063 -27.18887019 -27.25454216 -27.36710793 -27.15574593 -27.17910063 -27.18887019 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28785900494 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.146653633281431, 27.229462265660729, 27.255128298498171, 27.5434989408357, 27.42823176931844, 25.677812744178929, 26.003172685256079, 25.850012034176991, 25.682032334972082, 25.46486849140501, 25.912411903955441, 26.228027417040231, 26.092469488648991, 25.90633754735148, 25.738297934852959, 26.94620106975778, 27.074038356594141, 27.07085815491352, 27.358945830373202, 27.137400521773689] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:25.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.146653633281431, 27.229462265660729, 27.255128298498171, 27.5434989408357, 27.42823176931844, 25.677812744178929, 26.003172685256079, 25.850012034176991, 25.682032334972082, 25.46486849140501, 25.912411903955441, 26.228027417040231, 26.092469488648991, 25.90633754735148, 25.738297934852959, 26.94620106975778, 27.074038356594141, 27.07085815491352, 27.358945830373202, 27.137400521773689] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 3:21.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25318521 -27.36351499 -27.15457909 -27.17705353 -27.18629072 -27.25318521 -27.36351499 -27.15457909 -27.17705353 -27.18629072 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28271684027 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25453694 -27.36709745 -27.15574378 -27.17909958 -27.1888744 -27.25453694 -27.36709745 -27.15574378 -27.17909958 -27.1888744 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28143180209 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.20.4', 'sig.inp.20.3', 'sig.inp.20.2', 'sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.4 sig.inp.20.3 sig.inp.20.2 sig.inp.20.1 files to average over: ['sig.inp.20.4', 'sig.inp.20.3', 'sig.inp.20.2', 'sig.inp.20.1'] output: sig.inp s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 17 19 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:23.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.019508104402384, 27.133322613477858, 27.166133907892068, 27.438649522090316, 27.262871072635246, 25.812583364115998, 26.132084110480132, 25.975487224468566, 25.803393297355342, 25.617007310311756, 25.771479033303358, 26.074482386893457, 25.924008631671953, 25.756194075027359, 25.559977126894417, 27.062810106397407, 27.166856540093228, 27.201416587214702, 27.487356223983092, 27.33362485327465] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2407971 -27.35434504 -27.14157463 -27.16366164 -27.17445127 -27.2407971 -27.35434504 -27.14157463 -27.16366164 -27.17445127 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28250856319 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24216803 -27.35298446 -27.14167769 -27.16707304 -27.17411399 -27.24216803 -27.35298446 -27.14167769 -27.16707304 -27.17411399 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2857466167 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.052249803465759, 27.162518958165609, 27.211601553767089, 27.48030144707268, 27.30881790416808, 25.75553507699605, 26.081759609166511, 25.910505823287789, 25.760947106076081, 25.554265367203119, 25.797571307298199, 26.0844536173833, 25.92415259982517, 25.78248788079047, 25.597801699257261, 27.040992864356241, 27.161940689970731, 27.210608360148608, 27.454521995955059, 27.29050685807438] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:35.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.052249803465759, 27.162518958165609, 27.211601553767089, 27.48030144707268, 27.30881790416808, 25.75553507699605, 26.081759609166511, 25.910505823287789, 25.760947106076081, 25.554265367203119, 25.797571307298199, 26.0844536173833, 25.92415259982517, 25.78248788079047, 25.597801699257261, 27.040992864356241, 27.161940689970731, 27.210608360148608, 27.454521995955059, 27.29050685807438] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:21.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24080002 -27.35434925 -27.14157639 -27.1636628 -27.17445181 -27.24080002 -27.35434925 -27.14157639 -27.1636628 -27.17445181 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28492218899 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24217315 -27.35298941 -27.14167997 -27.16707597 -27.17412036 -27.24217315 -27.35298941 -27.14167997 -27.16707597 -27.17412036 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28550464474 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.054515132804902, 27.14749854880645, 27.19780524048436, 27.4589846583957, 27.323214623794211, 25.756316950861589, 26.074154948468589, 25.919428418112989, 25.757488357511111, 25.557270288492639, 25.77306786490476, 26.081389278420371, 25.916430393586769, 25.74445919301721, 25.534948674582431, 27.065076023884949, 27.173124090218071, 27.196685510166141, 27.494799704071699, 27.336877727214659] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:29.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.054515132804902, 27.14749854880645, 27.19780524048436, 27.4589846583957, 27.323214623794211, 25.756316950861589, 26.074154948468589, 25.919428418112989, 25.757488357511111, 25.557270288492639, 25.77306786490476, 26.081389278420371, 25.916430393586769, 25.74445919301721, 25.534948674582431, 27.065076023884949, 27.173124090218071, 27.196685510166141, 27.494799704071699, 27.336877727214659] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:20.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24080302 -27.3543521 -27.14157878 -27.16366536 -27.17445467 -27.24080302 -27.3543521 -27.14157878 -27.16366536 -27.17445467 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28366962665 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24217231 -27.35299355 -27.14167976 -27.16707558 -27.1741225 -27.24217231 -27.35299355 -27.14167976 -27.16707558 -27.1741225 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28143203119 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.084305172599489, 27.177559346126571, 27.203531461328449, 27.49970439274621, 27.31536402603491, 25.745597350647881, 26.0745708540924, 25.912250932743891, 25.73806010359888, 25.557212992602029, 25.84445751095183, 26.164001458085998, 26.005627697334159, 25.84532049849604, 25.634675921062001, 27.00479139005952, 27.085863774363482, 27.123784488518641, 27.385836611237028, 27.24866177106022] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:25.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+778minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.084305172599489, 27.177559346126571, 27.203531461328449, 27.49970439274621, 27.31536402603491, 25.745597350647881, 26.0745708540924, 25.912250932743891, 25.73806010359888, 25.557212992602029, 25.84445751095183, 26.164001458085998, 26.005627697334159, 25.84532049849604, 25.634675921062001, 27.00479139005952, 27.085863774363482, 27.123784488518641, 27.385836611237028, 27.24866177106022] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 3:20.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24079795 -27.35434601 -27.14157651 -27.16366282 -27.1744513 -27.24079795 -27.35434601 -27.14157651 -27.16366282 -27.1744513 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28290872347 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24216906 -27.35298586 -27.14167889 -27.16707498 -27.17411798 -27.24216906 -27.35298586 -27.14167889 -27.16707498 -27.17411798 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28041779602 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.21.4', 'sig.inp.21.3', 'sig.inp.21.2', 'sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.4 sig.inp.21.3 sig.inp.21.2 sig.inp.21.1 files to average over: ['sig.inp.21.4', 'sig.inp.21.3', 'sig.inp.21.2', 'sig.inp.21.1'] output: sig.inp s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 16 20 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:22.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.029234470023962, 27.132989167955266, 27.167009021098131, 27.442510829341447, 27.279684226331987, 25.792299387860886, 26.115591211557845, 25.958155647201188, 25.793217646040702, 25.592886743975537, 25.781011143344358, 26.090152533236044, 25.92830817844608, 25.768923735286563, 25.568823192217547, 27.054365053009683, 27.154239446030857, 27.1946972600437, 27.464254250214911, 27.310938478775256] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:22.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24221046 -27.35170363 -27.14107491 -27.16546201 -27.17370269 -27.24221046 -27.35170363 -27.14107491 -27.16546201 -27.17370269 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28375368021 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24377908 -27.35423515 -27.14469766 -27.16522497 -27.17546181 -27.24377908 -27.35423515 -27.14469766 -27.16522497 -27.17546181 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28290029724 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.02840218662455, 27.136783690036619, 27.17127531595672, 27.4187702064443, 27.272594415699022, 25.803989194204959, 26.10865699182737, 25.950831752968959, 25.812061534868342, 25.602324541194651, 25.81237959261669, 26.13060260543541, 25.971983035942479, 25.82698350559787, 25.600803288273202, 27.018137567396671, 27.102797787326519, 27.153194530139672, 27.41195848498721, 27.287968996353161] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:34.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.02840218662455, 27.136783690036619, 27.17127531595672, 27.4187702064443, 27.272594415699022, 25.803989194204959, 26.10865699182737, 25.950831752968959, 25.812061534868342, 25.602324541194651, 25.81237959261669, 26.13060260543541, 25.971983035942479, 25.82698350559787, 25.600803288273202, 27.018137567396671, 27.102797787326519, 27.153194530139672, 27.41195848498721, 27.287968996353161] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24220972 -27.35170619 -27.14107395 -27.16546129 -27.17370218 -27.24220972 -27.35170619 -27.14107395 -27.16546129 -27.17370218 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28080827378 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24377862 -27.35423735 -27.14469771 -27.16522478 -27.17546082 -27.24377862 -27.35423735 -27.14469771 -27.16522478 -27.17546082 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2858249486 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.033926049208461, 27.13211435937837, 27.213935156370511, 27.433959699898001, 27.326559386371979, 25.77982861552481, 26.085930663324952, 25.909961060899139, 25.781261472809732, 25.564276519711221, 25.788792934535518, 26.107489380634672, 25.937005772845001, 25.79845592112078, 25.586502033593892, 27.041321831587791, 27.169571751836759, 27.199213902867239, 27.448143354311721, 27.263674061550091] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:28.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.033926049208461, 27.13211435937837, 27.213935156370511, 27.433959699898001, 27.326559386371979, 25.77982861552481, 26.085930663324952, 25.909961060899139, 25.781261472809732, 25.564276519711221, 25.788792934535518, 26.107489380634672, 25.937005772845001, 25.79845592112078, 25.586502033593892, 27.041321831587791, 27.169571751836759, 27.199213902867239, 27.448143354311721, 27.263674061550091] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 3:20.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24221469 -27.35170285 -27.14107753 -27.16546415 -27.17370237 -27.24221469 -27.35170285 -27.14107753 -27.16546415 -27.17370237 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28349148865 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24377809 -27.35423636 -27.14469637 -27.16522409 -27.17546439 -27.24377809 -27.35423636 -27.14469637 -27.16522409 -27.17546439 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28385718975 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.065013375967428, 27.15946830591831, 27.189782037790032, 27.469954263714119, 27.30273446245004, 25.764813763256459, 26.078094365879611, 25.921238134027831, 25.758401155819449, 25.568156654050121, 25.781299626341479, 26.11772225105415, 25.944394635342011, 25.788622141090251, 25.592009944815981, 27.048543751470099, 27.135435987080822, 27.178799022839598, 27.454528356045369, 27.28153578599488] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 3:25.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.065013375967428, 27.15946830591831, 27.189782037790032, 27.469954263714119, 27.30273446245004, 25.764813763256459, 26.078094365879611, 25.921238134027831, 25.758401155819449, 25.568156654050121, 25.781299626341479, 26.11772225105415, 25.944394635342011, 25.788622141090251, 25.592009944815981, 27.048543751470099, 27.135435987080822, 27.178799022839598, 27.454528356045369, 27.28153578599488] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 3:21.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24221148 -27.35170396 -27.14107557 -27.16546266 -27.17370306 -27.24221148 -27.35170396 -27.14107557 -27.16546266 -27.17370306 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28133468993 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24377922 -27.35423602 -27.14469821 -27.16522562 -27.17546302 -27.24377922 -27.35423602 -27.14469821 -27.16522562 -27.17546302 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28350343244 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.22.4', 'sig.inp.22.3', 'sig.inp.22.2', 'sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.4 sig.inp.22.3 sig.inp.22.2 sig.inp.22.1 files to average over: ['sig.inp.22.4', 'sig.inp.22.3', 'sig.inp.22.2', 'sig.inp.22.1'] output: sig.inp s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 10 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 11 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 12 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 13 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 14 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 15 21 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.03system 3:22.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.039221588745317, 27.138596340829576, 27.181696740593932, 27.438157408660189, 27.297774187868121, 25.786377393063916, 26.098792986917207, 25.93955893732938, 25.786267726066271, 25.580578345854455, 25.785764222804932, 26.107489830502953, 25.938653770116609, 25.78718651862129, 25.580837828379046, 27.04339812601885, 27.145532552595942, 27.189836831878733, 27.456825305017333, 27.290047391161099] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 3:23.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.2481055 -27.35623087 -27.14597141 -27.17117235 -27.17967444 -27.2481055 -27.35623087 -27.14597141 -27.17117235 -27.17967444 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28819827527 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25092714 -27.35966571 -27.15089338 -27.17360931 -27.18257161 -27.25092714 -27.35966571 -27.15089338 -27.17360931 -27.18257161 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.2840976882 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.024206929117, 27.13376923400007, 27.12921705540165, 27.431936310198271, 27.25344253523356, 25.810828182521419, 26.135131512774919, 25.985519006149421, 25.803261047705661, 25.60550730550937, 25.819555458427839, 26.146009366492681, 25.980585004696209, 25.835649883674819, 25.607608049313779, 27.019143571848591, 27.110520903875909, 27.158046243411722, 27.420483652146451, 27.278525555838989] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.03user 0.02system 3:30.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+781minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.024206929117, 27.13376923400007, 27.12921705540165, 27.431936310198271, 27.25344253523356, 25.810828182521419, 26.135131512774919, 25.985519006149421, 25.803261047705661, 25.60550730550937, 25.819555458427839, 26.146009366492681, 25.980585004696209, 25.835649883674819, 25.607608049313779, 27.019143571848591, 27.110520903875909, 27.158046243411722, 27.420483652146451, 27.278525555838989] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:22.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+782minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24810039 -27.35622329 -27.14596854 -27.1711698 -27.17967039 -27.24810039 -27.35622329 -27.14596854 -27.1711698 -27.17967039 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28144525247 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25092598 -27.35965704 -27.15089394 -27.17360966 -27.18256985 -27.25092598 -27.35965704 -27.15089394 -27.17360966 -27.18256985 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28458745857 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 1 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.990165273246109, 27.103650636701332, 27.149341513052779, 27.404507050435392, 27.247739901623881, 25.821446865453861, 26.14254582589399, 25.998499305546051, 25.819881222419529, 25.618203962851759, 25.74250323597991, 26.068182517983509, 25.87339573997329, 25.739605499788642, 25.520871398198189, 27.064655886876199, 27.170429915071871, 27.279296984342409, 27.503872125546721, 27.349045052553841] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 3:30.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (1major+779minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.990165273246109, 27.103650636701332, 27.149341513052779, 27.404507050435392, 27.247739901623881, 25.821446865453861, 26.14254582589399, 25.998499305546051, 25.819881222419529, 25.618203962851759, 25.74250323597991, 26.068182517983509, 25.87339573997329, 25.739605499788642, 25.520871398198189, 27.064655886876199, 27.170429915071871, 27.279296984342409, 27.503872125546721, 27.349045052553841] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.00system 3:23.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+780minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24810824 -27.35623336 -27.14597115 -27.17117226 -27.17967549 -27.24810824 -27.35623336 -27.14597115 -27.17117226 -27.17967549 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28547666561 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25093091 -27.35966739 -27.15089439 -27.17360993 -27.18257164 -27.25093091 -27.35966739 -27.15089439 -27.17360993 -27.18257164 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.27974249824 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 2 done --------- ********------ parameter change ------*********** iparams1 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.113561704285061, 27.209338652730661, 27.244029777732131, 27.515332973123741, 27.393556113089751, 25.713773231088702, 26.010043502832449, 25.853431298241929, 25.697893354736529, 25.48597238978569, 25.884435596073018, 26.212517360797051, 26.05465199631794, 25.892419661709241, 25.694686228334241, 26.955136931006521, 27.085885368666851, 27.116616056943489, 27.36176121873293, 27.14681352589913] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.03system 3:30.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.113561704285061, 27.209338652730661, 27.244029777732131, 27.515332973123741, 27.393556113089751, 25.713773231088702, 26.010043502832449, 25.853431298241929, 25.697893354736529, 25.48597238978569, 25.884435596073018, 26.212517360797051, 26.05465199631794, 25.892419661709241, 25.694686228334241, 26.955136931006521, 27.085885368666851, 27.116616056943489, 27.36176121873293, 27.14681352589913] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft dmft1dn.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 3:25.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+783minor)pagefaults 0swaps /home/yinzping/bin/DMFT2/bin/sjoin.py -m 1.0 -l dn case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.Eimp?, outE=imp.?/Eimp.inp, m_extn=dn icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} allcols= [ 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20] noccur= [2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2] icix=1 reading from: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: Ba122.dlt3 cols= [11, 12, 13, 14, 15] icix=4 reading from: Ba122.dlt4 cols= [11, 12, 13, 14, 15] icix=1 reading from: Ba122.dlt1dn cols= [6, 7, 8, 9, 10] icix=2 reading from: Ba122.dlt2dn cols= [6, 7, 8, 9, 10] icix=3 reading from: Ba122.dlt3dn cols= [16, 17, 18, 19, 20] icix=4 reading from: Ba122.dlt4dn cols= [16, 17, 18, 19, 20] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 saving into: imp.1/Delta.imp cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.24810655 -27.35622431 -27.14597321 -27.17117296 -27.17966983 -27.24810655 -27.35622431 -27.14597321 -27.17117296 -27.17966983 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28418739925 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.25092508 -27.35966051 -27.15089263 -27.17360969 -27.18257465 -27.25092508 -27.35966051 -27.15089263 -27.17360969 -27.18257465 0. 0. ] Edc= [ 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 25.75 0. 0. ] ncorr= 6.28263040799 /home/yinzping/bin/DMFT2/bin/sgather.py -l dn case=Ba122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], 1: [11, 12, 13, 14, 15, 16, 17, 18, 19, 20]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [11, 12, 13, 14, 15], 4: [11, 12, 13, 14, 15]} colsdn= {1: [6, 7, 8, 9, 10], 2: [6, 7, 8, 9, 10], 3: [16, 17, 18, 19, 20], 4: [16, 17, 18, 19, 20]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] icix=1 reading from: imp.1/sig.out cols= [11, 12, 13, 14, 15, 16, 17, 18, 19, 20] ------- DMFT part of the step # 3 done --------- Averaging over the following self-energies ['sig.inp.23.4', 'sig.inp.23.3', 'sig.inp.23.2', 'sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.4 sig.inp.23.3 sig.inp.23.2 sig.inp.23.1 files to average over: ['sig.inp.23.4', 'sig.inp.23.3', 'sig.inp.23.2', 'sig.inp.23.1'] output: sig.inp s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1 /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [11, 12, 13, 14, 15] icix= 4 cols= [11, 12, 13, 14, 15] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2.def >> dmft2_info.out /home/yinzping/bin/DMFT2/bin/ssplit.py -n 200 -t 300 -l dn case=Ba122, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [27.007316985290249, 27.119162714308967, 27.138336338739609, 27.411485089007058, 27.254949368990726, 25.821942480953968, 26.132609882093504, 25.987710841084652, 25.815029824424645, 25.614447988293492, 25.783852896714425, 26.106028406951005, 25.936375371253998, 25.787140536868566, 25.571066112732399, 27.04697838792535, 27.149529756158575, 27.204713601988566, 27.455615572391636, 27.299478461795395] Edc= [25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [6, 7, 8, 9, 10] icix= 2 cols= [6, 7, 8, 9, 10] icix= 3 cols= [16, 17, 18, 19, 20] icix= 4 cols= [16, 17, 18, 19, 20] dmft2dn: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23449 -np 8 -machinefile /tmp/253449.1.wsp64/machines ./dmft2 dmft2dn.def >> dmft2_info.out combineud: /home/yinzping/bin/DMFT2/bin/combineud Ba122 lcore: /home/yinzping/bin/wien2k09/x -f Ba122 lcore mixer: /home/yinzping/bin/wien2k09/x -f Ba122 mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/bin/wien2k09/x -f Ba122 lapw0 lapw1: /home/yinzping/bin/wien2k09/x -f Ba122 lapw1