********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 30 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** saver = 1.0 ********------ 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 9.240764 9.240764 9.240764 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 Znuc= 92.0 Rmt= 3.0 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= 2 --------- Information about the current type ------------- aname= N Znuc= 7.0 Rmt= 1.6 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [92.0, 7.0] Znucs= {1: 92} iSiginds= {0: [[1, 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, 1, 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, 1, 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, 2, 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, 2, 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, 2, 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, 2, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.65, 10.65] Edc= [10.65, 10.65] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:08.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2400inputs+24outputs (9major+3562minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-10.31598656 -9.45952166] Edc= [ 10.65 10.65] ncorr= 2.60175816247 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [11.26322532354718, 12.91949369939211] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [11.26322532354718, 12.91949369939211] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:10.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-10.16770479 -9.31482615] Edc= [ 11.74 11.74] ncorr= 2.57867426114 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [11.16694930313921, 12.759468443114541] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [11.16694930313921, 12.759468443114541] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:09.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.80364448 -8.0276294 ] Edc= [ 11.74 11.74] ncorr= 2.30852025026 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.065436371033179, 11.35760935133754] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.065436371033179, 11.35760935133754] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:08.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.19542547 -8.40211986] Edc= [ 11.74 11.74] ncorr= 2.38229418777 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.39700998939788, 11.70285508014118] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.39700998939788, 11.70285508014118] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:38.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.94530313 -9.11830017] Edc= [ 11.74 11.74] ncorr= 2.52740075362 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.98944504553428, 12.5029503575952] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.98944504553428, 12.5029503575952] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:47.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49575772 -8.69430051] Edc= [ 11.74 11.74] ncorr= 2.43959086751 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.625940284787131, 11.95944543323052] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.625940284787131, 11.95944543323052] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:16.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+3572minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.54058261 -8.73874312] Edc= [ 11.74 11.74] ncorr= 2.43265351059 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.66556194856167, 12.02088656714159] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.66556194856167, 12.02088656714159] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:16.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.63111785 -8.82218391] Edc= [ 11.74 11.74] ncorr= 2.45613852019 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.73612057879253, 12.12164155405161] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.73612057879253, 12.12164155405161] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:27.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3572minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.6330656 -8.82279311] Edc= [ 11.74 11.74] ncorr= 2.45471658235 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.740703895890761, 12.13188857371372] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.740703895890761, 12.13188857371372] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:07.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.60562066 -8.79421774] Edc= [ 11.74 11.74] ncorr= 2.45058664826 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.71969812132993, 12.10187154741293] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.71969812132993, 12.10187154741293] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:09.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.55864282 -8.74758124] Edc= [ 11.74 11.74] ncorr= 2.43723855162 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.68238442487641, 12.05106095884007] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.68238442487641, 12.05106095884007] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:12.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.53246266 -8.72125295] Edc= [ 11.74 11.74] ncorr= 2.43675526911 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.66259546949332, 12.023522089647919] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.66259546949332, 12.023522089647919] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:06.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.52656278 -8.71554703] Edc= [ 11.74 11.74] ncorr= 2.44108464195 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.66151787805642, 12.02492213361781] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.66151787805642, 12.02492213361781] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:08.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.51343881 -8.7017394 ] Edc= [ 11.74 11.74] ncorr= 2.42093135597 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.65264260474706, 12.013707452413639] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.65264260474706, 12.013707452413639] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:13.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49935772 -8.68868423] Edc= [ 11.74 11.74] ncorr= 2.41656921464 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.6407547645038, 12.000020400177601] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.6407547645038, 12.000020400177601] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.50174923 -8.69003428] Edc= [ 11.74 11.74] ncorr= 2.43268739191 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.642674569164949, 11.999535465620781] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.642674569164949, 11.999535465620781] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:35.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.50228374 -8.69070484] Edc= [ 11.74 11.74] ncorr= 2.41818973058 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.64204603516276, 11.99763382298687] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.64204603516276, 11.99763382298687] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49768109 -8.68631168] Edc= [ 11.74 11.74] ncorr= 2.42710889982 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- 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/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.640851342509469, 11.997426479126389] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.640851342509469, 11.997426479126389] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49172512 -8.67987466] Edc= [ 11.74 11.74] ncorr= 2.41577856308 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63910820317631, 11.99390096110765] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63910820317631, 11.99390096110765] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:26.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49286976 -8.68183979] Edc= [ 11.74 11.74] ncorr= 2.43081422418 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.637420559726831, 11.994975994935951] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.637420559726831, 11.994975994935951] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:05.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49101474 -8.67969333] Edc= [ 11.74 11.74] ncorr= 2.41831026569 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63368481369162, 11.986201699728831] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63368481369162, 11.986201699728831] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:05.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3572minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.4899593 -8.67867651] Edc= [ 11.74 11.74] ncorr= 2.42009364956 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63465454343563, 11.985560288548699] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63465454343563, 11.985560288548699] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:45.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.49474371 -8.68330582] Edc= [ 11.74 11.74] ncorr= 2.42074014052 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63727044307182, 11.99101788192605] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.63727044307182, 11.99101788192605] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:06.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.48731691 -8.6764023 ] Edc= [ 11.74 11.74] ncorr= 2.4208824999 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.631813821280019, 11.986255397566181] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.631813821280019, 11.986255397566181] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:53.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.50796037 -8.69584002] Edc= [ 11.74 11.74] ncorr= 2.42588968968 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.64999739877369, 12.011021893455959] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.64999739877369, 12.011021893455959] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:06.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.4994922 -8.68805117] Edc= [ 11.74 11.74] ncorr= 2.4286469944 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.64309176045211, 12.004725225239859] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.64309176045211, 12.004725225239859] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:31.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.45688737 -8.64685818] Edc= [ 11.74 11.74] ncorr= 2.4152270809 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.606488267818269, 11.956613600726641] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.606488267818269, 11.956613600726641] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:11.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.45004254 -8.64086829] Edc= [ 11.74 11.74] ncorr= 2.40564601889 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.605106886937611, 11.953361333647299] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.605106886937611, 11.953361333647299] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:07.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3571minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.44738632 -8.63814215] Edc= [ 11.74 11.74] ncorr= 2.41664987109 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.60093946338147, 11.94333345788467] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN 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': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.245, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[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': [2.7999999999999998, '# 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, '# J'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'atom_Nmax': [45, '# Maximun atomic states'], 'beta': [100, '# Inverse temperature'], 'U': [5.2999999999999998, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [1000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.60093946338147, 11.94333345788467] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] 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:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:10.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+3570minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UN, indlt=UN.dlt?, outdlt=imp.?/Delta.imp, inE=UN.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: UN.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-9.44872701 -8.6399565 ] Edc= [ 11.74 11.74] ncorr= 2.41078906363 /home/haule/dmft_w2k/bin/sgather.py case=UN, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=UN, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [10.6011369138501, 11.94672217741827] Edc= [11.74, 11.74] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -port 23532 -np 120 -machinefile /tmp/48532.1.wp10_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_111/x -f UN lcore mixer: /home/haule/wien_111/x -f UN mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/haule/wien_111/x -f UN lapw0 lapw1: /home/haule/wien_111/x -f UN lapw1 lapwso: /home/haule/wien_111/x -f UN lapwso