********------ parameter change ------*********** finish = 30 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** recomputeEF = 0 ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 9.448634 9.448634 9.448634 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= Np Znuc= 93.0 Rmt= 2.49 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= C Znuc= 6.0 Rmt= 2.21 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [93.0, 6.0] Znucs= {1: 93} 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 --------- /mnt/home/quanyin/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /mnt/home/quanyin/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /mnt/home/quanyin/dmft_w2k/bin/x_dmft.py -d -m 0 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.875, 15.875] Edc= [15.875, 15.875] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+8outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.72671163 -14.74243331] Edc= [ 15.875 15.875] ncorr= 3.49336567928 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [15.596132325802927, 18.214820651621807] Edc= [15.874999948050684, 15.874999948050684] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.596132325802927, 18.214820651621807] Edc= [15.874999948050684, 15.874999948050684] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 0 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.596132325802927, 18.214820651621807] Edc= [15.874999948050684, 15.874999948050684] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.69861553 -14.71568401] Edc= [ 15.87499995 15.87499995] ncorr= 3.48023901768 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [15.527254196202092, 18.154081914434485] Edc= [15.874999948012603, 15.874999948012603] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.527254196202092, 18.154081914434485] Edc= [15.874999948012603, 15.874999948012603] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 1 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.527254196202092, 18.154081914434485] Edc= [15.874999948012603, 15.874999948012603] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+828minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.57603312 -14.5985683 ] Edc= [ 15.87499995 15.87499995] ncorr= 3.44142135243 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [15.34780783881399, 17.956290150991428] Edc= [15.87499994798914, 15.87499994798914] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.34780783881399, 17.956290150991428] Edc= [15.87499994798914, 15.87499994798914] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 2 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.34780783881399, 17.956290150991428] Edc= [15.87499994798914, 15.87499994798914] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.44496242 -14.47324912] Edc= [ 15.87499995 15.87499995] ncorr= 3.40525445705 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [15.179563472619622, 17.772794095647917] Edc= [15.874999947962818, 15.874999947962818] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.179563472619622, 17.772794095647917] Edc= [15.874999947962818, 15.874999947962818] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 3 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.179563472619622, 17.772794095647917] Edc= [15.874999947962818, 15.874999947962818] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.35278935 -14.38757841] Edc= [ 15.87499995 15.87499995] ncorr= 3.37959636312 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [15.060234471116381, 17.642593213761806] Edc= [15.874999947943911, 15.874999947943909] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.060234471116381, 17.642593213761806] Edc= [15.874999947943911, 15.874999947943909] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 4 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.060234471116381, 17.642593213761806] Edc= [15.874999947943911, 15.874999947943909] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.29449577 -14.33298802] Edc= [ 15.87499995 15.87499995] ncorr= 3.36712503873 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [14.999608170260665, 17.581277055879241] Edc= [15.874999947924563, 15.874999947924563] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.999608170260665, 17.581277055879241] Edc= [15.874999947924563, 15.874999947924563] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 5 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.999608170260665, 17.581277055879241] Edc= [15.874999947924563, 15.874999947924563] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+828minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.2781063 -14.31177581] Edc= [ 15.87499995 15.87499995] ncorr= 3.36636155351 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [15.003275335972681, 17.571989507470928] Edc= [15.874999947951638, 15.874999947951638] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.003275335972681, 17.571989507470928] Edc= [15.874999947951638, 15.874999947951638] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 6 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.003275335972681, 17.571989507470928] Edc= [15.874999947951638, 15.874999947951638] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.22489284 -14.26217944] Edc= [ 15.87499995 15.87499995] ncorr= 3.35351824381 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [14.938944192499115, 17.510266813054713] Edc= [15.874999947924371, 15.874999947924369] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.938944192499115, 17.510266813054713] Edc= [15.874999947924371, 15.874999947924369] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 7 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.938944192499115, 17.510266813054713] Edc= [15.874999947924371, 15.874999947924369] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:06.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.24067583 -14.28081497] Edc= [ 15.87499995 15.87499995] ncorr= 3.35558377946 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [14.949627139341795, 17.519940791079463] Edc= [15.874999947930066, 15.874999947930066] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.949627139341795, 17.519940791079463] Edc= [15.874999947930066, 15.874999947930066] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 8 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.949627139341795, 17.519940791079463] Edc= [15.874999947930066, 15.874999947930066] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.34156771 -14.37455918] Edc= [ 15.87499995 15.87499995] ncorr= 3.37983219397 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [15.060397525583879, 17.644490205636075] Edc= [15.874999947940523, 15.874999947940523] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.060397525583879, 17.644490205636075] Edc= [15.874999947940523, 15.874999947940523] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 9 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.060397525583879, 17.644490205636075] Edc= [15.874999947940523, 15.874999947940523] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+828minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.36198229 -14.39681425] Edc= [ 15.87499995 15.87499995] ncorr= 3.38198054068 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [15.072235487101267, 17.654007020546473] Edc= [15.874999947949163, 15.874999947949163] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.072235487101267, 17.654007020546473] Edc= [15.874999947949163, 15.874999947949163] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 10 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.072235487101267, 17.654007020546473] Edc= [15.874999947949163, 15.874999947949163] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.24493904 -14.26736807] Edc= [ 15.87499995 15.87499995] ncorr= 3.36914983077 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [15.012948505853979, 17.588609202534094] Edc= [15.874999947941097, 15.874999947941095] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.012948505853979, 17.588609202534094] Edc= [15.874999947941097, 15.874999947941095] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 11 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.012948505853979, 17.588609202534094] Edc= [15.874999947941097, 15.874999947941095] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.59512732 -14.62240909] Edc= [ 15.87499995 15.87499995] ncorr= 3.46549906817 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [15.451390349045154, 18.084768737731526] Edc= [15.874999947975004, 15.874999947975002] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.451390349045154, 18.084768737731526] Edc= [15.874999947975004, 15.874999947975002] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 12 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.451390349045154, 18.084768737731526] Edc= [15.874999947975004, 15.874999947975002] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.63839345 -14.66816163] Edc= [ 15.87499995 15.87499995] ncorr= 3.47553777647 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [15.504579917025467, 18.130833231751666] Edc= [15.874999948006293, 15.874999948006293] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.504579917025467, 18.130833231751666] Edc= [15.874999948006293, 15.874999948006293] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 13 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.504579917025467, 18.130833231751666] Edc= [15.874999948006293, 15.874999948006293] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.67256185 -14.70427038] Edc= [ 15.87499995 15.87499995] ncorr= 3.49247889244 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [15.579772249817042, 18.219497343261793] Edc= [15.874999948004875, 15.874999948004874] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.579772249817042, 18.219497343261793] Edc= [15.874999948004875, 15.874999948004874] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 14 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.579772249817042, 18.219497343261793] Edc= [15.874999948004875, 15.874999948004874] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.56120479 -14.59217522] Edc= [ 15.87499995 15.87499995] ncorr= 3.44379183861 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [15.360107297226854, 17.967362931233385] Edc= [15.874999947995613, 15.874999947995615] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.360107297226854, 17.967362931233385] Edc= [15.874999947995613, 15.874999947995615] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 15 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.360107297226854, 17.967362931233385] Edc= [15.874999947995613, 15.874999947995615] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.52872059 -14.56484018] Edc= [ 15.87499995 15.87499995] ncorr= 3.43900724937 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [15.333125166537897, 17.946631339365737] Edc= [15.874999947974453, 15.874999947974455] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.333125166537897, 17.946631339365737] Edc= [15.874999947974453, 15.874999947974455] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 16 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.333125166537897, 17.946631339365737] Edc= [15.874999947974453, 15.874999947974455] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.48003331 -14.51505178] Edc= [ 15.87499995 15.87499995] ncorr= 3.42594350201 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [15.274619671976462, 17.878652065884651] Edc= [15.874999947973469, 15.874999947973468] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.274619671976462, 17.878652065884651] Edc= [15.874999947973469, 15.874999947973468] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 17 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.274619671976462, 17.878652065884651] Edc= [15.874999947973469, 15.874999947973468] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.59967794 -14.63493997] Edc= [ 15.87499995 15.87499995] ncorr= 3.4684388665 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [15.470039776496828, 18.095953835081858] Edc= [15.874999947995613, 15.874999947995615] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.470039776496828, 18.095953835081858] Edc= [15.874999947995613, 15.874999947995615] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 18 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.470039776496828, 18.095953835081858] Edc= [15.874999947995613, 15.874999947995615] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+828minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.58621039 -14.62183309] Edc= [ 15.87499995 15.87499995] ncorr= 3.46593290016 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.20.1'] output: sig.inp s_oo= [15.456076303812729, 18.08496903609695] Edc= [15.87499994798525, 15.874999947985248] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.456076303812729, 18.08496903609695] Edc= [15.87499994798525, 15.874999947985248] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 19 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.456076303812729, 18.08496903609695] Edc= [15.87499994798525, 15.874999947985248] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.5630778 -14.59702618] Edc= [ 15.87499995 15.87499995] ncorr= 3.45392329596 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.21.1'] output: sig.inp s_oo= [15.403549733441194, 18.02153170751464] Edc= [15.874999947989094, 15.874999947989094] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.403549733441194, 18.02153170751464] Edc= [15.874999947989094, 15.874999947989094] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 20 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.403549733441194, 18.02153170751464] Edc= [15.874999947989094, 15.874999947989094] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.53744488 -14.57262201] Edc= [ 15.87499995 15.87499995] ncorr= 3.44510443638 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.22.1'] output: sig.inp s_oo= [15.359687218940271, 17.978916972731604] Edc= [15.874999947972123, 15.874999947972125] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.359687218940271, 17.978916972731604] Edc= [15.874999947972123, 15.874999947972125] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 21 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.359687218940271, 17.978916972731604] Edc= [15.874999947972123, 15.874999947972125] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:06.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+828minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.54093368 -14.57844694] Edc= [ 15.87499995 15.87499995] ncorr= 3.44662008319 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.23.1'] output: sig.inp s_oo= [15.370036377089187, 17.984132925253313] Edc= [15.874999947985566, 15.874999947985568] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.370036377089187, 17.984132925253313] Edc= [15.874999947985566, 15.874999947985568] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 22 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.370036377089187, 17.984132925253313] Edc= [15.874999947985566, 15.874999947985568] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:08.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.52364435 -14.55967965] Edc= [ 15.87499995 15.87499995] ncorr= 3.44297458803 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.24.1'] output: sig.inp s_oo= [15.350820094463211, 17.967330497115498] Edc= [15.874999947974473, 15.874999947974473] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.350820094463211, 17.967330497115498] Edc= [15.874999947974473, 15.874999947974473] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 23 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.350820094463211, 17.967330497115498] Edc= [15.874999947974473, 15.874999947974473] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:08.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.52804039 -14.56386268] Edc= [ 15.87499995 15.87499995] ncorr= 3.44227386487 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.25.1'] output: sig.inp s_oo= [15.347067132036628, 17.964145259401306] Edc= [15.874999947972119, 15.874999947972118] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.347067132036628, 17.964145259401306] Edc= [15.874999947972119, 15.874999947972118] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 24 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.347067132036628, 17.964145259401306] Edc= [15.874999947972119, 15.874999947972118] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.53247665 -14.56820166] Edc= [ 15.87499995 15.87499995] ncorr= 3.44554836378 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.26.1'] output: sig.inp s_oo= [15.36018271933145, 17.982346442719088] Edc= [15.874999947966563, 15.874999947966561] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.36018271933145, 17.982346442719088] Edc= [15.874999947966563, 15.874999947966561] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 25 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.36018271933145, 17.982346442719088] Edc= [15.874999947966563, 15.874999947966561] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.53093197 -14.56616694] Edc= [ 15.87499995 15.87499995] ncorr= 3.44273816885 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.27.1'] output: sig.inp s_oo= [15.348082209331849, 17.967359529438298] Edc= [15.874999947968165, 15.874999947968165] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.348082209331849, 17.967359529438298] Edc= [15.874999947968165, 15.874999947968165] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 26 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.348082209331849, 17.967359529438298] Edc= [15.874999947968165, 15.874999947968165] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:05.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+829minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.52792666 -14.56302866] Edc= [ 15.87499995 15.87499995] ncorr= 3.44349738131 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.28.1'] output: sig.inp s_oo= [15.351481138453172, 17.971311091545211] Edc= [15.874999947968218, 15.874999947968218] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.351481138453172, 17.971311091545211] Edc= [15.874999947968218, 15.874999947968218] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 27 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.351481138453172, 17.971311091545211] Edc= [15.874999947968218, 15.874999947968218] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.52339391 -14.55869047] Edc= [ 15.87499995 15.87499995] ncorr= 3.44225862203 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.29.1'] output: sig.inp s_oo= [15.345441060589842, 17.965234257411616] Edc= [15.874999947966275, 15.874999947966275] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.345441060589842, 17.965234257411616] Edc= [15.874999947966275, 15.874999947966275] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 28 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [2.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [3.5, '# How far from zero to search fro Lorentz'], 'nc': [[1, 2, 3, 4, 5], '# Impurity occupancies'], 'nf0': [3.5, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[3], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.01, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [2.5, '# Parameter to improve the high frequency self-energy']} /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.345441060589842, 17.965234257411616] Edc= [15.874999947966275, 15.874999947966275] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:04.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+830minor)pagefaults 0swaps /mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0 case=NpC, indlt=NpC.dlt?, outdlt=imp.?/Delta.imp, inE=NpC.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: NpC.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= [-15.52336255 -14.55839424] Edc= [ 15.87499995 15.87499995] ncorr= 3.44151588161 /mnt/home/quanyin/dmft_w2k/bin/sgather.py case=NpC, 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 files to average over: ['sig.inp.30.1'] output: sig.inp s_oo= [15.341856020590422, 17.96156331362273] Edc= [15.874999947965255, 15.874999947965254] /mnt/home/quanyin/dmft_w2k/bin/ssplit.py case=NpC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [15.341856020590422, 17.96156331362273] Edc= [15.874999947965255, 15.874999947965254] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -port 21000 -np 12 -machinefile /tmp/1000.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /mnt/home/quanyin/wien2k_08/x -f NpC lcore mixer: /mnt/home/quanyin/wien2k_08/x -f NpC mixer ------- LDA(charge) step 0 29 done --------- lapw0: /mnt/home/quanyin/wien2k_08/x -f NpC lapw0 lapw1: /mnt/home/quanyin/wien2k_08/x -f NpC lapw1 lapwso: /mnt/home/quanyin/wien2k_08/x -f NpC lapwso