********------ parameter change ------*********** mix_delta = 0.4 ********------ parameter change ------*********** finish = 30 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# 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 8.145 8.145 8.145 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= Fe1 Znuc= 26.0 Rmt= 2.15 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= O 1 Znuc= 8.0 Rmt= 1.9 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 8.0] Znucs= {1: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 1, 0, 0, 0], [0, 0, 2, 0, 0], [0, 0, 0, 2, 0], [0, 0, 0, 0, 2]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 0 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.536914706892659, 30.789181596065934] Edc= [31.025000694257837, 31.025000694257837] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.60user 0.00system 0:20.79elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 8inputs+312outputs (0major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.49760117 -33.05716264] Edc= [ 31.02500069 31.02500069] ncorr= 6.11153618075 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.520462857870935, 30.77144470774212] Edc= [31.025000694311462, 31.025000694311462] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.520462857870935, 30.77144470774212] Edc= [31.025000694311462, 31.025000694311462] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.520462857870935, 30.77144470774212] Edc= [31.025000694311462, 31.025000694311462] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.52user 0.03system 0:20.65elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47365363 -33.03549205] Edc= [ 31.02500069 31.02500069] ncorr= 6.10873659526 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.506882502125485, 30.756776455655579] Edc= [31.025000694356656, 31.02500069435666] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.506882502125485, 30.756776455655579] Edc= [31.025000694356656, 31.02500069435666] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.506882502125485, 30.756776455655579] Edc= [31.025000694356656, 31.02500069435666] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.60user 0.41system 0:21.27elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.4757619 -33.03776859] Edc= [ 31.02500069 31.02500069] ncorr= 6.1042354871 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.478762173463089, 30.737383948799387] Edc= [31.025000694098299, 31.025000694098299] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.478762173463089, 30.737383948799387] Edc= [31.025000694098299, 31.025000694098299] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.478762173463089, 30.737383948799387] Edc= [31.025000694098299, 31.025000694098299] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.59user 0.03system 0:20.73elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47711204 -33.03887863] Edc= [ 31.02500069 31.02500069] ncorr= 6.1075915307 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.50139429070488, 30.750732748963031] Edc= [31.02500069437864, 31.025000694378637] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.50139429070488, 30.750732748963031] Edc= [31.02500069437864, 31.025000694378637] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.50139429070488, 30.750732748963031] Edc= [31.02500069437864, 31.025000694378637] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.40user 0.01system 0:20.51elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.4595095 -33.02268078] Edc= [ 31.02500069 31.02500069] ncorr= 6.10715201705 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.498697494461894, 30.748806467198751] Edc= [31.025000694356006, 31.025000694356006] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.498697494461894, 30.748806467198751] Edc= [31.025000694356006, 31.025000694356006] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.498697494461894, 30.748806467198751] Edc= [31.025000694356006, 31.025000694356006] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.62user 0.00system 0:20.73elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.44843188 -33.01210325] Edc= [ 31.02500069 31.02500069] ncorr= 6.10503094636 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.489615564378475, 30.736888547282064] Edc= [31.025000694453851, 31.025000694453855] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.489615564378475, 30.736888547282064] Edc= [31.025000694453851, 31.025000694453855] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.489615564378475, 30.736888547282064] Edc= [31.025000694453851, 31.025000694453855] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.64user 0.04system 0:20.76elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3076minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.44429252 -33.00823011] Edc= [ 31.02500069 31.02500069] ncorr= 6.104846239 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.4885838139895, 30.736011293659391] Edc= [31.025000694449698, 31.025000694449698] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.4885838139895, 30.736011293659391] Edc= [31.025000694449698, 31.025000694449698] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.4885838139895, 30.736011293659391] Edc= [31.025000694449698, 31.025000694449698] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.38user 0.05system 0:20.53elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.438315 -33.00242529] Edc= [ 31.02500069 31.02500069] ncorr= 6.10469554185 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.487329246373953, 30.73557076479041] Edc= [31.025000694424552, 31.025000694424552] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.487329246373953, 30.73557076479041] Edc= [31.025000694424552, 31.025000694424552] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.487329246373953, 30.73557076479041] Edc= [31.025000694424552, 31.025000694424552] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.52user 0.02system 0:20.78elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+320outputs (1major+3072minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.43625755 -33.00059691] Edc= [ 31.02500069 31.02500069] ncorr= 6.10432853621 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.485907152344357, 30.733409066216201] Edc= [31.025000694449361, 31.025000694449364] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.485907152344357, 30.733409066216201] Edc= [31.025000694449361, 31.025000694449364] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.485907152344357, 30.733409066216201] Edc= [31.025000694449361, 31.025000694449364] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.75user 0.02system 0:20.84elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.42437016 -32.98963718] Edc= [ 31.02500069 31.02500069] ncorr= 6.10394930627 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.48411562108172, 30.731390078502631] Edc= [31.025000694458022, 31.025000694458019] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.48411562108172, 30.731390078502631] Edc= [31.025000694458022, 31.025000694458019] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.48411562108172, 30.731390078502631] Edc= [31.025000694458022, 31.025000694458019] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.58user 0.01system 0:20.68elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3077minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.42601112 -32.99219018] Edc= [ 31.02500069 31.02500069] ncorr= 6.10357928863 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.482623877170226, 30.72924929146826] Edc= [31.025000694479978, 31.025000694479981] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.482623877170226, 30.72924929146826] Edc= [31.025000694479978, 31.025000694479981] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.482623877170226, 30.72924929146826] Edc= [31.025000694479978, 31.025000694479981] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.44user 0.01system 0:20.56elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.4405381 -33.00735233] Edc= [ 31.02500069 31.02500069] ncorr= 6.10418148257 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.485752936591592, 30.732265842179263] Edc= [31.025000694481186, 31.025000694481182] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.485752936591592, 30.732265842179263] Edc= [31.025000694481186, 31.025000694481182] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.485752936591592, 30.732265842179263] Edc= [31.025000694481186, 31.025000694481182] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.48user 0.02system 0:20.65elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3076minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.44727665 -33.01469176] Edc= [ 31.02500069 31.02500069] ncorr= 6.10445661392 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.486947646577899, 30.733800648582932] Edc= [31.025000694469366, 31.025000694469366] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.486947646577899, 30.733800648582932] Edc= [31.025000694469366, 31.025000694469366] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.486947646577899, 30.733800648582932] Edc= [31.025000694469366, 31.025000694469366] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 8.76user 0.33system 0:22.49elapsed 40%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.4586887 -33.02629879] Edc= [ 31.02500069 31.02500069] ncorr= 6.10497400975 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.48946361617061, 30.736507403180429] Edc= [31.025000694461319, 31.025000694461315] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.48946361617061, 30.736507403180429] Edc= [31.025000694461319, 31.025000694461315] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.48946361617061, 30.736507403180429] Edc= [31.025000694461319, 31.025000694461315] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.56user 0.31system 0:21.14elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.46730794 -33.0350203 ] Edc= [ 31.02500069 31.02500069] ncorr= 6.10518240616 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.490559046963792, 30.737542928290818] Edc= [31.025000694462396, 31.025000694462396] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.490559046963792, 30.737542928290818] Edc= [31.025000694462396, 31.025000694462396] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.490559046963792, 30.737542928290818] Edc= [31.025000694462396, 31.025000694462396] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 21.32user 0.05system 0:21.58elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47185872 -33.03959304] Edc= [ 31.02500069 31.02500069] ncorr= 6.10515251207 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.490394819725211, 30.737399110570621] Edc= [31.025000694461877, 31.025000694461877] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.490394819725211, 30.737399110570621] Edc= [31.025000694461877, 31.025000694461877] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.490394819725211, 30.737399110570621] Edc= [31.025000694461877, 31.025000694461877] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 6.34user 0.06system 0:21.85elapsed 29%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47474958 -33.04256975] Edc= [ 31.02500069 31.02500069] ncorr= 6.1046980167 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.487227380366051, 30.735659645681466] Edc= [31.025000694418512, 31.025000694418512] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.487227380366051, 30.735659645681466] Edc= [31.025000694418512, 31.025000694418512] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.487227380366051, 30.735659645681466] Edc= [31.025000694418512, 31.025000694418512] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 9.02user 0.08system 0:22.13elapsed 41%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47822904 -33.04607716] Edc= [ 31.02500069 31.02500069] ncorr= 6.10552019356 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.491992550366415, 30.739449444816671] Edc= [31.025000694446138, 31.025000694446138] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.491992550366415, 30.739449444816671] Edc= [31.025000694446138, 31.025000694446138] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.491992550366415, 30.739449444816671] Edc= [31.025000694446138, 31.025000694446138] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.60user 0.28system 0:21.03elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.4764305 -33.04429503] Edc= [ 31.02500069 31.02500069] ncorr= 6.10558916463 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.492313041089233, 30.739820199177483] Edc= [31.02500069444428, 31.025000694444284] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.492313041089233, 30.739820199177483] Edc= [31.02500069444428, 31.025000694444284] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.492313041089233, 30.739820199177483] Edc= [31.02500069444428, 31.025000694444284] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 3.52user 0.05system 0:24.74elapsed 14%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47578431 -33.04367079] Edc= [ 31.02500069 31.02500069] ncorr= 6.10597262202 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.493825226682304, 30.742061237919064] Edc= [31.025000694419766, 31.025000694419763] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.493825226682304, 30.742061237919064] Edc= [31.025000694419766, 31.025000694419763] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.493825226682304, 30.742061237919064] Edc= [31.025000694419766, 31.025000694419763] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.62user 0.15system 0:20.86elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47639408 -33.04427155] Edc= [ 31.02500069 31.02500069] ncorr= 6.10549915279 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.491909083416164, 30.739326803981296] Edc= [31.02500069444746, 31.02500069444746] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.491909083416164, 30.739326803981296] Edc= [31.02500069444746, 31.02500069444746] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.491909083416164, 30.739326803981296] Edc= [31.02500069444746, 31.02500069444746] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 20.66user 0.10system 0:20.88elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47663851 -33.0445234 ] Edc= [ 31.02500069 31.02500069] ncorr= 6.10561665178 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.492214218623626, 30.740118988667547] Edc= [31.025000694431611, 31.025000694431611] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.492214218623626, 30.740118988667547] Edc= [31.025000694431611, 31.025000694431611] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.492214218623626, 30.740118988667547] Edc= [31.025000694431611, 31.025000694431611] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.42user 0.36system 0:23.68elapsed 96%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+320outputs (1major+3075minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47662773 -33.04450229] Edc= [ 31.02500069 31.02500069] ncorr= 6.10564842585 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.492494409669845, 30.740201426884028] Edc= [31.025000694437736, 31.025000694437733] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.492494409669845, 30.740201426884028] Edc= [31.025000694437736, 31.025000694437733] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.492494409669845, 30.740201426884028] Edc= [31.025000694437736, 31.025000694437733] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.81user 0.38system 0:24.27elapsed 95%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+312outputs (1major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47786422 -33.04573034] Edc= [ 31.02500069 31.02500069] ncorr= 6.10480014872 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.485586498211095, 30.73761896572508] Edc= [31.02500069430436, 31.025000694304364] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.485586498211095, 30.73761896572508] Edc= [31.02500069430436, 31.025000694304364] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.485586498211095, 30.73761896572508] Edc= [31.02500069430436, 31.025000694304364] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.29user 0.06system 0:22.48elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+312outputs (1major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47750916 -33.04539429] Edc= [ 31.02500069 31.02500069] ncorr= 6.10618152567 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.494696465117748, 30.743250522674984] Edc= [31.025000694408902, 31.025000694408902] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.494696465117748, 30.743250522674984] Edc= [31.025000694408902, 31.025000694408902] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.494696465117748, 30.743250522674984] Edc= [31.025000694408902, 31.025000694408902] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.32user 0.26system 0:22.93elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+312outputs (1major+3072minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47762146 -33.04549958] Edc= [ 31.02500069 31.02500069] ncorr= 6.10583430169 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.493090834925006, 30.741378798065643] Edc= [31.025000694418658, 31.025000694418654] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.493090834925006, 30.741378798065643] Edc= [31.025000694418658, 31.025000694418654] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.493090834925006, 30.741378798065643] Edc= [31.025000694418658, 31.025000694418654] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.42user 0.07system 0:22.88elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+320outputs (1major+3073minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.477767 -33.04564099] Edc= [ 31.02500069 31.02500069] ncorr= 6.10625271775 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.495158042101053, 30.743546038948057] Edc= [31.025000694413873, 31.025000694413873] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.495158042101053, 30.743546038948057] Edc= [31.025000694413873, 31.025000694413873] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.495158042101053, 30.743546038948057] Edc= [31.025000694413873, 31.025000694413873] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.30user 0.23system 0:22.82elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+312outputs (1major+3071minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47785519 -33.04571954] Edc= [ 31.02500069 31.02500069] ncorr= 6.10604914655 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.494113562084497, 30.742517432235605] Edc= [31.02500069441416, 31.02500069441416] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.494113562084497, 30.742517432235605] Edc= [31.02500069441416, 31.02500069441416] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.494113562084497, 30.742517432235605] Edc= [31.02500069441416, 31.02500069441416] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.46user 0.36system 0:25.43elapsed 89%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+312outputs (1major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47853079 -33.04638546] Edc= [ 31.02500069 31.02500069] ncorr= 6.10622349279 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.494815388369737, 30.7435268419338] Edc= [31.025000694403765, 31.025000694403762] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.494815388369737, 30.7435268419338] Edc= [31.025000694403765, 31.025000694403762] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'OnlyDensity': [1, '# Correcting only density, and not s_oo'], 'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.0, '# How far from zero to search fro Lorentz'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [6.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[6], '# 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'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [6.0, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['nca', '# 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': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.494815388369737, 30.7435268419338] Edc= [31.025000694403765, 31.025000694403762] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 22.44user 0.24system 0:23.08elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 4152inputs+312outputs (1major+3074minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.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: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-32.47866355 -33.04651101] Edc= [ 31.02500069 31.02500069] ncorr= 6.10601655718 /home/haule/dmft_w2k/bin/sgather.py case=FeO, 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= [31.493993218304666, 30.742321520808762] Edc= [31.025000694416676, 31.025000694416679] /home/haule/dmft_w2k/bin/ssplit.py case=FeO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [31.493993218304666, 30.742321520808762] Edc= [31.025000694416676, 31.025000694416679] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1