********------ parameter change ------*********** wbroad = 0.03 ********------ 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** UpdateAtom = 1 ********------ parameter change ------*********** ntail = 500 ********------ 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} ********------ parameter change ------*********** solver = CTQMC ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 10.312825 10.312825 24.842727 angles betwen unit vectors are [ 90. 90. 120.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 4 --------- Information about the current type ------------- aname= Ni1 Znuc= 28.0 Rmt= 1.73 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= [0.5, 0.5, 0.5] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 4 --------- Information about the current type ------------- aname= Ni2 Znuc= 28.0 Rmt= 1.73 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= [0.75, 0.75, 0.75] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= 4 *** Equivalent atoms *** iatnr= -3 pos= [0.25, 0.25, 0.25] --------- Information about the current type ------------- aname= La1 Znuc= 57.0 Rmt= 2.47 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.75, 0.2044, 0.29560001000000002] Number of atoms of this type, mult= 6 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -4 pos= [0.29560001000000002, 0.75, 0.2044] iatnr= -4 pos= [0.2044, 0.29560001000000002, 0.75] iatnr= -4 pos= [0.25, 0.79559999999999997, 0.70439998999999998] iatnr= -4 pos= [0.70439998999999998, 0.25, 0.79559999999999997] iatnr= -4 pos= [0.79559999999999997, 0.70439998999999998, 0.25] --------- Information about the current type ------------- aname= O 1 Znuc= 8.0 Rmt= 1.81 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [28.0, 28.0, 57.0, 57.0, 8.0, 8.0, 8.0, 8.0, 8.0, 8.0] Znucs= {1: 28, 2: 28} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]], 1: [[6, 0, 0, 0, 0], [0, 7, 0, 0, 0], [0, 0, 8, 0, 0], [0, 0, 0, 9, 0], [0, 0, 0, 0, 10]]} Impurity-lattice connection: icols_ind= {0: [1], 1: [2]} --------- Preparing GF calculation --------- /home/chuckyee/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/chuckyee/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/chuckyee/dmft_w2k/bin/x_dmft.py -d -m 1 -x 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.950600898253633, 48.952807273786739, 45.387528980088547, 45.389252039867308, 45.386816883586441, 48.956098236164081, 48.953736991934313, 45.387530302623396, 45.389853350386048, 45.39211541053411] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:25.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (12major+4011minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.4295693 -48.42960365 -49.65728113 -49.65804383 -49.65754494] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.5866639204 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.43494718 -48.4349864 -49.66585284 -49.66686461 -49.66624114] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58470719402 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [48.967617970066208, 48.965321037823479, 45.398612671923757, 45.401157338403287, 45.402757696502661, 48.967973163015053, 48.966078071396758, 45.400404875885712, 45.400794982765163, 45.406034468001486] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.967617970066208, 48.965321037823479, 45.398612671923757, 45.401157338403287, 45.402757696502661, 48.967973163015053, 48.966078071396758, 45.400404875885712, 45.400794982765163, 45.406034468001486] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.967617970066208, 48.965321037823479, 45.398612671923757, 45.401157338403287, 45.402757696502661, 48.967973163015053, 48.966078071396758, 45.400404875885712, 45.400794982765163, 45.406034468001486] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 0:23.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+4001minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44368075 -48.44374741 -49.67187725 -49.67263546 -49.67213828] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59086019645 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45157442 -48.45165048 -49.68449182 -49.68543763 -49.68484551] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58230944973 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [48.96371190270429, 48.963571585162363, 45.393709602473052, 45.392035273890343, 45.391056206766862, 48.967427771613757, 48.966664073484473, 45.394681092005762, 45.397675531274231, 45.393192034999331] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.96371190270429, 48.963571585162363, 45.393709602473052, 45.392035273890343, 45.391056206766862, 48.967427771613757, 48.966664073484473, 45.394681092005762, 45.397675531274231, 45.393192034999331] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.96371190270429, 48.963571585162363, 45.393709602473052, 45.392035273890343, 45.391056206766862, 48.967427771613757, 48.966664073484473, 45.394681092005762, 45.397675531274231, 45.393192034999331] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:23.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3993minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44463929 -48.44467783 -49.67396106 -49.67469597 -49.67421279] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58498923497 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44971819 -48.44976717 -49.68215738 -49.6830537 -49.68248918] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58956751977 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [48.965537090350431, 48.961670110784191, 45.392672977005027, 45.401111143838222, 45.398798486797268, 48.970801056395899, 48.971189798744163, 45.40063024083711, 45.399830073770033, 45.396223247496494] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.965537090350431, 48.961670110784191, 45.392672977005027, 45.401111143838222, 45.398798486797268, 48.970801056395899, 48.971189798744163, 45.40063024083711, 45.399830073770033, 45.396223247496494] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.965537090350431, 48.961670110784191, 45.392672977005027, 45.401111143838222, 45.398798486797268, 48.970801056395899, 48.971189798744163, 45.40063024083711, 45.399830073770033, 45.396223247496494] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:22.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+4001minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44317247 -48.44323266 -49.67349042 -49.67445789 -49.67385848] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58262610344 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44732161 -48.44739503 -49.68032223 -49.68102037 -49.68055418] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58677266557 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [48.962938807421267, 48.96376922426343, 45.39132263104451, 45.390562342208348, 45.393337493046189, 48.969191093830347, 48.968111317733879, 45.400872803658757, 45.40451264845278, 45.405540336829503] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.962938807421267, 48.96376922426343, 45.39132263104451, 45.390562342208348, 45.393337493046189, 48.969191093830347, 48.968111317733879, 45.400872803658757, 45.40451264845278, 45.405540336829503] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.962938807421267, 48.96376922426343, 45.39132263104451, 45.390562342208348, 45.393337493046189, 48.969191093830347, 48.968111317733879, 45.400872803658757, 45.40451264845278, 45.405540336829503] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.04system 0:21.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3992minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.43595711 -48.43598923 -49.68198844 -49.68279306 -49.68227288] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58510803681 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44121271 -48.44125352 -49.69079631 -49.69136296 -49.69096132] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58646528236 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [48.97032664598877, 48.966476601079307, 45.396863406722673, 45.393637948544473, 45.39579746379799, 48.977438583305293, 48.978936950960673, 45.40847599821798, 45.408837534453717, 45.409175579317612] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.97032664598877, 48.966476601079307, 45.396863406722673, 45.393637948544473, 45.39579746379799, 48.977438583305293, 48.978936950960673, 45.40847599821798, 45.408837534453717, 45.409175579317612] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.97032664598877, 48.966476601079307, 45.396863406722673, 45.393637948544473, 45.39579746379799, 48.977438583305293, 48.978936950960673, 45.40847599821798, 45.408837534453717, 45.409175579317612] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.01system 0:24.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3976minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44692944 -48.44697711 -49.67581639 -49.67685208 -49.676218 ] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58404804299 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45395076 -48.45401357 -49.68712774 -49.68806546 -49.68747841] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58524808621 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [48.964583706168447, 48.963483823632068, 45.393888699629308, 45.396564861327249, 45.396881717467437, 48.969094720598058, 48.973561853507228, 45.399329669387583, 45.399531088933763, 45.401120265631519] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.964583706168447, 48.963483823632068, 45.393888699629308, 45.396564861327249, 45.396881717467437, 48.969094720598058, 48.973561853507228, 45.399329669387583, 45.399531088933763, 45.401120265631519] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.964583706168447, 48.963483823632068, 45.393888699629308, 45.396564861327249, 45.396881717467437, 48.969094720598058, 48.973561853507228, 45.399329669387583, 45.399531088933763, 45.401120265631519] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 0:24.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+4000minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.43390043 -48.43389894 -49.66171363 -49.66302032 -49.66224977] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59029109165 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44108835 -48.4411006 -49.67340965 -49.67439746 -49.67378433] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.5900289643 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [48.958682569004502, 48.958335861167669, 45.390553668410938, 45.398667903258897, 45.389369737541983, 48.966644436463703, 48.963673397547673, 45.39742438304188, 45.398318241534497, 45.400613770520472] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.958682569004502, 48.958335861167669, 45.390553668410938, 45.398667903258897, 45.389369737541983, 48.966644436463703, 48.963673397547673, 45.39742438304188, 45.398318241534497, 45.400613770520472] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.958682569004502, 48.958335861167669, 45.390553668410938, 45.398667903258897, 45.389369737541983, 48.966644436463703, 48.963673397547673, 45.39742438304188, 45.398318241534497, 45.400613770520472] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:23.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3991minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44308367 -48.44314712 -49.6725424 -49.67250378 -49.67240706] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58507677737 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45014351 -48.45021133 -49.68345052 -49.68427376 -49.68374559] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58477143947 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [48.961087116383119, 48.961439474502541, 45.393337397039289, 45.38896632232985, 45.389101653550213, 48.973457928559732, 48.972488926493547, 45.404117414875643, 45.40204286504413, 45.406577091787831] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.961087116383119, 48.961439474502541, 45.393337397039289, 45.38896632232985, 45.389101653550213, 48.973457928559732, 48.972488926493547, 45.404117414875643, 45.40204286504413, 45.406577091787831] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.961087116383119, 48.961439474502541, 45.393337397039289, 45.38896632232985, 45.389101653550213, 48.973457928559732, 48.972488926493547, 45.404117414875643, 45.40204286504413, 45.406577091787831] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:23.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3985minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44203695 -48.44207285 -49.6706627 -49.67159007 -49.67100933] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58227313241 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44855888 -48.44860245 -49.68107709 -49.6820539 -49.6814477 ] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.5864708746 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [48.964426209232279, 48.963352460430407, 45.393221344695249, 45.394943279587707, 45.392395887796802, 48.972368691743213, 48.967987878989092, 45.403979932128962, 45.404263828974862, 45.406394942212231] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.964426209232279, 48.963352460430407, 45.393221344695249, 45.394943279587707, 45.392395887796802, 48.972368691743213, 48.967987878989092, 45.403979932128962, 45.404263828974862, 45.406394942212231] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.964426209232279, 48.963352460430407, 45.393221344695249, 45.394943279587707, 45.392395887796802, 48.972368691743213, 48.967987878989092, 45.403979932128962, 45.404263828974862, 45.406394942212231] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:21.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3992minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44660533 -48.44668565 -49.6757208 -49.67620986 -49.67584868] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58467513676 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45347461 -48.45356091 -49.68656367 -49.68743833 -49.686884 ] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58680945062 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [48.969674972972989, 48.969954435928877, 45.398744622166653, 45.399820902552861, 45.404142480342323, 48.973634482260948, 48.973146019712189, 45.410363632771862, 45.413085991140527, 45.411875840525752] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.969674972972989, 48.969954435928877, 45.398744622166653, 45.399820902552861, 45.404142480342323, 48.973634482260948, 48.973146019712189, 45.410363632771862, 45.413085991140527, 45.411875840525752] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.969674972972989, 48.969954435928877, 45.398744622166653, 45.399820902552861, 45.404142480342323, 48.973634482260948, 48.973146019712189, 45.410363632771862, 45.413085991140527, 45.411875840525752] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:20.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3993minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45531289 -48.45534445 -49.68425747 -49.68483402 -49.68442789] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58510292883 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.46147256 -48.46151475 -49.69400893 -49.69495122 -49.69436154] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58778086614 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [48.976627370641893, 48.975037718963279, 45.409425201718548, 45.406525462292933, 45.411018371398129, 48.982801893550082, 48.983238301326601, 45.416807222414498, 45.422603366950852, 45.413901254004152] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.976627370641893, 48.975037718963279, 45.409425201718548, 45.406525462292933, 45.411018371398129, 48.982801893550082, 48.983238301326601, 45.416807222414498, 45.422603366950852, 45.413901254004152] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.976627370641893, 48.975037718963279, 45.409425201718548, 45.406525462292933, 45.411018371398129, 48.982801893550082, 48.983238301326601, 45.416807222414498, 45.422603366950852, 45.413901254004152] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:22.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3985minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.46375724 -48.46379541 -49.69409794 -49.69469041 -49.69427825] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.5891549896 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.46743788 -48.4674914 -49.6998976 -49.70083341 -49.70024857] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59005563772 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [48.982582548250832, 48.980994046161491, 45.417851758750167, 45.418283185239517, 45.422177045264313, 48.987620330845843, 48.9874716208572, 45.42574840947654, 45.424294750863858, 45.428744552368848] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.982582548250832, 48.980994046161491, 45.417851758750167, 45.418283185239517, 45.422177045264313, 48.987620330845843, 48.9874716208572, 45.42574840947654, 45.424294750863858, 45.428744552368848] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.982582548250832, 48.980994046161491, 45.417851758750167, 45.418283185239517, 45.422177045264313, 48.987620330845843, 48.9874716208572, 45.42574840947654, 45.424294750863858, 45.428744552368848] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 0:24.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3992minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45562492 -48.45566891 -49.68438606 -49.68545592 -49.68480287] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59099170737 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.46228754 -48.46234232 -49.69519239 -49.69608709 -49.69552042] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.5882070181 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [48.974434181021181, 48.976421787654601, 45.410142106662121, 45.409625688454618, 45.41541471263136, 48.987431726912497, 48.982442885916143, 45.419723223563778, 45.422079766840561, 45.423325904886617] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.974434181021181, 48.976421787654601, 45.410142106662121, 45.409625688454618, 45.41541471263136, 48.987431726912497, 48.982442885916143, 45.419723223563778, 45.422079766840561, 45.423325904886617] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.974434181021181, 48.976421787654601, 45.410142106662121, 45.409625688454618, 45.41541471263136, 48.987431726912497, 48.982442885916143, 45.419723223563778, 45.422079766840561, 45.423325904886617] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.00system 0:23.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3975minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45865321 -48.45871193 -49.69865755 -49.69750807 -49.69796424] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.5911469118 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.46397307 -48.46403688 -49.7064039 -49.70705268 -49.70661028] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59332393727 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [48.981545912033589, 48.981693507630808, 45.41804463713077, 45.414697350783527, 45.417569593696143, 48.986982863688922, 48.986919010829133, 45.421864630901787, 45.421838528491421, 45.425002622141342] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.981545912033589, 48.981693507630808, 45.41804463713077, 45.414697350783527, 45.417569593696143, 48.986982863688922, 48.986919010829133, 45.421864630901787, 45.421838528491421, 45.425002622141342] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.981545912033589, 48.981693507630808, 45.41804463713077, 45.414697350783527, 45.417569593696143, 48.986982863688922, 48.986919010829133, 45.421864630901787, 45.421838528491421, 45.425002622141342] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+4000minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.43923214 -48.43925927 -49.69771061 -49.69419803 -49.69583743] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58804271329 UpdateAtom= True Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.4443421 -48.44437902 -49.7043455 -49.70464519 -49.70437758] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59475727745 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} ********------ parameter change ------*********** UpdateAtom = 0 ********------ parameter change ------*********** finish = 19 ********------ 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [48.978737176116987, 48.975269632544723, 45.411051968300463, 45.407305622953487, 45.411283421228639, 48.98566039934996, 48.987372883541767, 45.422875324106883, 45.424264880627057, 45.420989118353098] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.978737176116987, 48.975269632544723, 45.411051968300463, 45.407305622953487, 45.411283421228639, 48.98566039934996, 48.987372883541767, 45.422875324106883, 45.424264880627057, 45.420989118353098] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.978737176116987, 48.975269632544723, 45.411051968300463, 45.407305622953487, 45.411283421228639, 48.98566039934996, 48.987372883541767, 45.422875324106883, 45.424264880627057, 45.420989118353098] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:23.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3991minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.42823073 -48.42827182 -49.68671347 -49.68292295 -49.68470309] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58522010819 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.43356875 -48.43362675 -49.69359873 -49.69384737 -49.69360603] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58645163411 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [48.962990511409643, 48.964180989038567, 45.39424759563407, 45.392278257750426, 45.389976301002719, 48.976780604486727, 48.975323011703232, 45.409726398719073, 45.407593553511582, 45.410640604638083] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.962990511409643, 48.964180989038567, 45.39424759563407, 45.392278257750426, 45.389976301002719, 48.976780604486727, 48.975323011703232, 45.409726398719073, 45.407593553511582, 45.410640604638083] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.962990511409643, 48.964180989038567, 45.39424759563407, 45.392278257750426, 45.389976301002719, 48.976780604486727, 48.975323011703232, 45.409726398719073, 45.407593553511582, 45.410640604638083] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 0:24.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3984minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44218338 -48.44221752 -49.66976025 -49.6707366 -49.6701318 ] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58607721188 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45181273 -48.45185304 -49.68505384 -49.68612545 -49.68547226] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58785511205 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [48.959282177106033, 48.960158417341702, 45.387176259671683, 45.38107049606279, 45.378252032362298, 48.974388006993557, 48.975850467182397, 45.410197643949452, 45.410654975834447, 45.404930083445727] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.959282177106033, 48.960158417341702, 45.387176259671683, 45.38107049606279, 45.378252032362298, 48.974388006993557, 48.975850467182397, 45.410197643949452, 45.410654975834447, 45.404930083445727] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.959282177106033, 48.960158417341702, 45.387176259671683, 45.38107049606279, 45.378252032362298, 48.974388006993557, 48.975850467182397, 45.410197643949452, 45.410654975834447, 45.404930083445727] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:20.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3992minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.43890277 -48.43891228 -49.66731752 -49.6676557 -49.66737224] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58287306822 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44883871 -48.44885946 -49.68275726 -49.68382946 -49.68317773] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.59076997667 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [48.958908890445301, 48.960039669437897, 45.385413678953192, 45.382839489513941, 45.384083117640778, 48.975437535367277, 48.974683248370482, 45.402920428993482, 45.405765386323473, 45.405379015495043] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.958908890445301, 48.960039669437897, 45.385413678953192, 45.382839489513941, 45.384083117640778, 48.975437535367277, 48.974683248370482, 45.402920428993482, 45.405765386323473, 45.405379015495043] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1 /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.958908890445301, 48.960039669437897, 45.385413678953192, 45.382839489513941, 45.384083117640778, 48.975437535367277, 48.974683248370482, 45.402920428993482, 45.405765386323473, 45.405379015495043] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 0:24.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3984minor)pagefaults 0swaps /home/chuckyee/dmft_w2k/bin/sjoin.py -m 1.0 case=LaNiO3, indlt=LaNiO3.dlt?, outdlt=imp.?/Delta.imp, inE=LaNiO3.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} allcols= [ 1 2 3 4 5 6 7 8 9 10] noccur= [1 1 1 1 1 1 1 1 1 1] icix=1 reading from: LaNiO3.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaNiO3.dlt2 cols= [6, 7, 8, 9, 10] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] icix=1 saving into: imp.1/Delta.imp cols= [6, 7, 8, 9, 10] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.44570407 -48.44573147 -49.67602306 -49.6755817 -49.6756854 ] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58381629374 UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-48.45125978 -48.45129601 -49.68424756 -49.68512194 -49.68456728] Edc= [ 46.49 46.49 46.49 46.49 46.49] ncorr= 7.58513545594 /home/chuckyee/dmft_w2k/bin/sgather.py case=LaNiO3, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5], 1: [6, 7, 8, 9, 10]} cols= {1: [1, 2, 3, 4, 5], 2: [6, 7, 8, 9, 10]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] icix=1 reading from: imp.1/sig.out cols= [6, 7, 8, 9, 10] ------- 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams 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'], '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': [[6, 7, 8], '# 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': [7.2999999999999998, '# 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': [1.0, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Georges = rough run'], 'beta': [40.0, '# Inverse temperature'], 'U': [7.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1700, '# 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, "# Don't compute OCA diagrams for speed"]} Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [48.970397977124293, 48.966278666740507, 45.397131778682919, 45.394077834484428, 45.395562146666293, 48.978055870975723, 48.980686946363527, 45.409876748830641, 45.412661052718413, 45.41066881805132] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] /home/chuckyee/dmft_w2k/bin/ssplit.py -n 200 -t 500 case=LaNiO3, nom=200, ntail=500, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [48.970397977124293, 48.966278666740507, 45.397131778682919, 45.394077834484428, 45.395562146666293, 48.978055870975723, 48.980686946363527, 45.409876748830641, 45.412661052718413, 45.41066881805132] Edc= [46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002, 46.490000000000002] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [6, 7, 8, 9, 10] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 23256 -np 64 -machinefile /tmp/43256.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/chuckyee/wien2k/x -f LaNiO3 lcore mixer: /home/chuckyee/wien2k/x -f LaNiO3 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/chuckyee/wien2k/x -f LaNiO3 lapw0 lapw1: /home/chuckyee/wien2k/x -f LaNiO3 lapw1