********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 3 unit vectors (a,b,c) are 7.7932 7.7932 18.0594 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= -2 --------- Information about the current type ------------- aname= U 1 Znuc= 92.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.0, 0.5, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.5, 0.0, 0.25] --------- Information about the current type ------------- aname= Ru1 Znuc= 44.0 Rmt= 2.36 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.0, 0.0, 0.62729999999999997] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.0, 0.0, 0.37269999999999998] --------- Information about the current type ------------- aname= Si1 Znuc= 14.0 Rmt= 2.09 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [92.0, 44.0, 44.0, 14.0, 14.0] Znucs= {1: 92} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k_111/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k_111/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k_111/bin/x_dmft.py -d -m 1 -x 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.552080104521897, 7.4797029494695044, 7.8310896668556609, 8.9661191694451823] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+56outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71998429 -6.77196559 -6.81985977 -5.91565834] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.34871038178 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.6097826756834204, 7.4553325121664749, 7.7479998111365571, 8.9572897201421462] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [5000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.6097826756834204, 7.4553325121664749, 7.7479998111365571, 8.9572897201421462] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:24.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.70417614 -6.75424964 -6.80108406 -5.89848872] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.34638273188 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5826943426063886, 7.4625175451423829, 7.7521602002709429, 8.9439608095558256] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [5000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5826943426063886, 7.4625175451423829, 7.7521602002709429, 8.9439608095558256] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:26.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71652659 -6.76480396 -6.81066629 -5.90922247] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.34449773174 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5892536012179344, 7.4654010746757686, 7.7775111534307362, 8.9551061394700255] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5892536012179344, 7.4654010746757686, 7.7775111534307362, 8.9551061394700255] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71675086 -6.76573046 -6.81203057 -5.91006325] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.34756297261 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5668492703425496, 7.4861537928826287, 7.7849598790089019, 8.9571358854163368] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5668492703425496, 7.4861537928826287, 7.7849598790089019, 8.9571358854163368] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.72032561 -6.7697038 -6.81619375 -5.91399051] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.35160562371 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.565717047325573, 7.490510531101644, 7.7987911041106726, 8.9604932561032822] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.565717047325573, 7.490510531101644, 7.7987911041106726, 8.9604932561032822] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:26.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.72142477 -6.77618503 -6.82546444 -5.91947251] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.3546514535 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5526422838758958, 7.4951284223033756, 7.8053374493822867, 8.9612919529682902] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5526422838758958, 7.4951284223033756, 7.8053374493822867, 8.9612919529682902] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:25.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71550948 -6.77000646 -6.81910478 -5.9133212 ] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.35101956865 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5495571228125522, 7.4694700513603847, 7.8115053102213476, 8.9509967069616128] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5495571228125522, 7.4694700513603847, 7.8115053102213476, 8.9509967069616128] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71464743 -6.76956752 -6.81898882 -5.91291087] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.34872916163 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5638837330453077, 7.4522605316319188, 7.8118298549641478, 8.9493613155131637] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5638837330453077, 7.4522605316319188, 7.8118298549641478, 8.9493613155131637] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71471947 -6.76890913 -6.81790733 -5.91231843] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.3483887801 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5565264302079171, 7.4589399699818149, 7.8160066459205968, 8.9531778791352963] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.3999999999999999, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.5, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5565264302079171, 7.4589399699818149, 7.8160066459205968, 8.9531778791352963] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:26.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+64outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.72054736 -6.77709586 -6.8272895 -5.9200418 ] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.35095381987 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5677109589264848, 7.4629321217442879, 7.8084720513955128, 8.9547307124251887] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5677109589264848, 7.4629321217442879, 7.8084720513955128, 8.9547307124251887] Edc= [7.25, 7.25, 7.25, 7.25] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:27.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.71819807 -6.77049439 -6.81856499 -5.91437144] Edc= [ 7.25 7.25 7.25 7.25] ncorr= 2.34766293089 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5607647341725857, 7.4603950170916864, 7.8200551712830633, 8.9556807421008937] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.5607647341725857, 7.4603950170916864, 7.8200551712830633, 8.9556807421008937] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:25.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2616minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.9167064 -6.9698072 -7.01818076 -6.11345203] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.40275985046 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.7255116604301852, 7.6504302067325174, 7.9979281736740706, 9.1599410564212231] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.7255116604301852, 7.6504302067325174, 7.9979281736740706, 9.1599410564212231] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2617minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-6.99512992 -7.04869551 -7.09724822 -6.19221374] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.42993949952 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.7897329680284004, 7.7517017390997083, 8.0531074296548475, 9.24780153878128] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.7897329680284004, 7.7517017390997083, 8.0531074296548475, 9.24780153878128] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:23.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2616minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-7.02488729 -7.08002651 -7.12953604 -6.22325558] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.43637497704 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8258798466950834, 7.7831209835275894, 8.0779251489136144, 9.284584144922329] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8258798466950834, 7.7831209835275894, 8.0779251489136144, 9.284584144922329] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-7.03339856 -7.09044147 -7.14090002 -6.23334808] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.43605927171 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8459802122417708, 7.7646807096532271, 8.0914107399245321, 9.2914820401997531] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8459802122417708, 7.7646807096532271, 8.0914107399245321, 9.2914820401997531] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:26.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2619minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-7.03689004 -7.09329221 -7.14341333 -6.23630533] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.43821328428 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8592238894827506, 7.7690760521398756, 8.0848089131459986, 9.2940480693211178] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8592238894827506, 7.7690760521398756, 8.0848089131459986, 9.2940480693211178] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-7.03389401 -7.09167651 -7.14264603 -6.23449136] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.44281957401 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8464280246492271, 7.7838935287192728, 8.0761120948088969, 9.2926714057899655] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [5000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8464280246492271, 7.7838935287192728, 8.0761120948088969, 9.2926714057899655] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:24.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2619minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-7.0343295 -7.09313592 -7.1448011 -6.23576372] Edc= [ 7.625 7.625 7.625 7.625] ncorr= 2.43871966025 /home/haule/dmft_w2k_111/bin/sgather.py case=URS, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8454628831686204, 7.7862107939842247, 8.0790075136941404, 9.2949646301488738] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f URS lcore mixer: /home/haule/wien_111/x -f URS mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien_111/x -f URS lapw0 lapw1: /home/haule/wien_111/x -f URS lapw1 lapwso: /home/haule/wien_111/x -f URS lapwso ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [500000, '# How often to print out info'], 'PChangeOrder': [0.97999999999999998, '# 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': [[0, 1, 2, 3, 4], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# 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': [2.5, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.40000000000000002, '# Hunds J'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'atom_Nmax': [41, '# Maximum matrix size'], 'beta': [300.0, '# Inverse temperature'], 'U': [4.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [5000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1300, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=URS, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [7.8454628831686204, 7.7862107939842247, 8.0790075136941404, 9.2949646301488738] Edc= [7.625, 7.625, 7.625, 7.625] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -port 20945 -np 44 -machinefile /tmp/45945.1.wp9_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:25.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+2618minor)pagefaults 0swaps /home/haule/dmft_w2k_111/bin/sjoin.py -m 1.0 case=URS, indlt=URS.dlt?, outdlt=imp.?/Delta.imp, inE=URS.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4]} cols= {1: [1, 2, 3, 4]} allcols= [1 2 3 4] noccur= [1 1 1 1] icix=1 reading from: URS.dlt1 cols= [1, 2, 3, 4] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4] UpdateAtom= False Running ----- impurity solver -----