********------ 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** recomputeEF = 0 ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 7.926 7.926 7.926 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= Ni1 Znuc= 28.0 Rmt= 2.09 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, 0.0, 0.0] 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= 1.85 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [28.0, 8.0] Znucs= {1: 28} 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 NiO lapw0 lapw1: /home/haule/wien/x -f NiO lapw1 /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.438070008267111, 55.07085279243865] Edc= [57.550001324001258, 57.550001324001251] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.53user 0.03system 0:26.91elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3084minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-60.24437295 -60.53901187] Edc= [ 57.55000132 57.55000132] ncorr= 8.16002833445 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.479916101985985, 55.125722375741816] Edc= [57.550001323510202, 57.550001323510195] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.479916101985985, 55.125722375741816] Edc= [57.550001323510202, 57.550001323510195] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.479916101985985, 55.125722375741816] Edc= [57.550001323510202, 57.550001323510195] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.36user 0.14system 0:26.75elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+336outputs (0major+3084minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.24270033 -60.5374778 ] Edc= [ 57.55000132 57.55000132] ncorr= 8.16115784417 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.486451847602183, 55.134392224912666] Edc= [57.550001323430422, 57.550001323430422] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.486451847602183, 55.134392224912666] Edc= [57.550001323430422, 57.550001323430422] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.486451847602183, 55.134392224912666] Edc= [57.550001323430422, 57.550001323430422] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.60user 0.02system 0:26.71elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3085minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.23732821 -60.53233091] Edc= [ 57.55000132 57.55000132] ncorr= 8.15806805536 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.468415094175825, 55.110781160841164] Edc= [57.550001323640672, 57.550001323640679] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.468415094175825, 55.110781160841164] Edc= [57.550001323640672, 57.550001323640679] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.468415094175825, 55.110781160841164] Edc= [57.550001323640672, 57.550001323640679] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.52user 0.09system 0:26.70elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3085minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.2284707 -60.52385878] Edc= [ 57.55000132 57.55000132] ncorr= 8.15404784027 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.444992759214955, 55.080029567286068] Edc= [57.550001323916817, 57.550001323916824] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.444992759214955, 55.080029567286068] Edc= [57.550001323916817, 57.550001323916824] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.444992759214955, 55.080029567286068] Edc= [57.550001323916817, 57.550001323916824] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.88user 0.18system 0:27.43elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3083minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.22640588 -60.52180482] Edc= [ 57.55000132 57.55000132] ncorr= 8.15354474338 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.442083798543088, 55.076166489961111] Edc= [57.550001323952515, 57.550001323952522] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.442083798543088, 55.076166489961111] Edc= [57.550001323952515, 57.550001323952522] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.442083798543088, 55.076166489961111] Edc= [57.550001323952515, 57.550001323952522] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.39user 0.08system 0:26.69elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3084minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.22499737 -60.52003072] Edc= [ 57.55000132 57.55000132] ncorr= 8.15233701874 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.435066035351909, 55.066915907061535] Edc= [57.550001324036508, 57.550001324036508] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.435066035351909, 55.066915907061535] Edc= [57.550001324036508, 57.550001324036508] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.435066035351909, 55.066915907061535] Edc= [57.550001324036508, 57.550001324036508] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.83user 0.06system 0:27.23elapsed 98%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+3084minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.22456365 -60.51948101] Edc= [ 57.55000132 57.55000132] ncorr= 8.1514636265 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.429996362031225, 55.060222564816293] Edc= [57.550001324097522, 57.550001324097529] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.429996362031225, 55.060222564816293] Edc= [57.550001324097522, 57.550001324097529] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.429996362031225, 55.060222564816293] Edc= [57.550001324097522, 57.550001324097529] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.40user 0.05system 0:27.21elapsed 97%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3085minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.22897519 -60.52431225] Edc= [ 57.55000132 57.55000132] ncorr= 8.15271305564 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.437277427042261, 55.069778605171926] Edc= [57.550001324011696, 57.550001324011696] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.437277427042261, 55.069778605171926] Edc= [57.550001324011696, 57.550001324011696] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.437277427042261, 55.069778605171926] Edc= [57.550001324011696, 57.550001324011696] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.46user 0.12system 0:26.69elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3084minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.22844972 -60.5236912 ] Edc= [ 57.55000132 57.55000132] ncorr= 8.15211084862 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.433775727327145, 55.065167616946304] Edc= [57.55000132405344, 57.550001324053433] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.433775727327145, 55.065167616946304] Edc= [57.55000132405344, 57.550001324053433] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO lapw1 ********------ parameter change ------*********** finish = 10 ********------ 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': [[7, 8, 9, 10], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [8.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[8], '# 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': [8.0, '# 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': [0.5, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.433775727327145, 55.065167616946304] Edc= [57.55000132405344, 57.550001324053433] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 26.86user 0.08system 0:28.27elapsed 95%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+320outputs (0major+3084minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=NiO, indlt=NiO.dlt?, outdlt=imp.?/Delta.imp, inE=NiO.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: NiO.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= [-60.22697463 -60.52186652] Edc= [ 57.55000132 57.55000132] ncorr= 8.15193715279 /home/haule/dmft_w2k/bin/sgather.py case=NiO, 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= [58.432768818821245, 55.063835597179441] Edc= [57.55000132406564, 57.55000132406564] /home/haule/dmft_w2k/bin/ssplit.py case=NiO, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [58.432768818821245, 55.063835597179441] Edc= [57.55000132406564, 57.55000132406564] ..... 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 NiO lcore mixer: /home/haule/wien/x -f NiO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien/x -f NiO lapw0 lapw1: /home/haule/wien/x -f NiO lapw1