********------ parameter change ------*********** finish = 20 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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 10.340585 10.340585 10.340585 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= 1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= U Znuc= 92.0 Rmt= 2.36 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= [0.25, 0.25, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= 2 *** Equivalent atoms *** iatnr= 2 pos= [0.75, 0.75, 0.75] --------- Information about the current type ------------- aname= O Znuc= 8.0 Rmt= 2.09 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [92.0, 8.0, 8.0] Znucs= {1: 92} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 0 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03712067081482, 10.986777747062876] Edc= [8.7149999731671315, 8.7149999731671315] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.15user 0.04system 0:33.42elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5031minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.52860304 -8.82221886] Edc= [ 8.71499997 8.71499997] ncorr= 2.14652718256 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.035196227477696, 10.984619258756366] Edc= [8.7149999731679504, 8.7149999731679504] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.035196227477696, 10.984619258756366] Edc= [8.7149999731679504, 8.7149999731679504] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.035196227477696, 10.984619258756366] Edc= [8.7149999731679504, 8.7149999731679504] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.35user 0.06system 0:33.51elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5032minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.52966783 -8.82328914] Edc= [ 8.71499997 8.71499997] ncorr= 2.1466449086 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.03578322188959, 10.985276512626513] Edc= [8.714999973167707, 8.714999973167707] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03578322188959, 10.985276512626513] Edc= [8.714999973167707, 8.714999973167707] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03578322188959, 10.985276512626513] Edc= [8.714999973167707, 8.714999973167707] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.22user 0.06system 0:33.39elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5031minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.53618728 -8.82989485] Edc= [ 8.71499997 8.71499997] ncorr= 2.1472350333 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.038697807923738, 10.988592003736308] Edc= [8.7149999731663623, 8.7149999731663623] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.038697807923738, 10.988592003736308] Edc= [8.7149999731663623, 8.7149999731663623] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.038697807923738, 10.988592003736308] Edc= [8.7149999731663623, 8.7149999731663623] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.17user 0.05system 0:33.29elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5030minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.53066667 -8.82430152] Edc= [ 8.71499997 8.71499997] ncorr= 2.14673249514 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.036223246358281, 10.985763019002281] Edc= [8.7149999731675347, 8.7149999731675347] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.036223246358281, 10.985763019002281] Edc= [8.7149999731675347, 8.7149999731675347] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.036223246358281, 10.985763019002281] Edc= [8.7149999731675347, 8.7149999731675347] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.47user 0.06system 0:33.61elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.53002682 -8.82364485] Edc= [ 8.71499997 8.71499997] ncorr= 2.14669794177 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.036029392835914, 10.985586284839458] Edc= [8.7149999731675347, 8.7149999731675347] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.036029392835914, 10.985586284839458] Edc= [8.7149999731675347, 8.7149999731675347] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.036029392835914, 10.985586284839458] Edc= [8.7149999731675347, 8.7149999731675347] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.21user 0.06system 0:33.37elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5031minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.52808159 -8.82168117] Edc= [ 8.71499997 8.71499997] ncorr= 2.14655737711 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.03534231310438, 10.984791182549476] Edc= [8.7149999731678758, 8.7149999731678758] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03534231310438, 10.984791182549476] Edc= [8.7149999731678758, 8.7149999731678758] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03534231310438, 10.984791182549476] Edc= [8.7149999731678758, 8.7149999731678758] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.29user 0.06system 0:33.55elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5034minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.53219101 -8.82585058] Edc= [ 8.71499997 8.71499997] ncorr= 2.14676848212 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.036382041697715, 10.985979409791716] Edc= [8.714999973167382, 8.714999973167382] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.036382041697715, 10.985979409791716] Edc= [8.714999973167382, 8.714999973167382] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.036382041697715, 10.985979409791716] Edc= [8.714999973167382, 8.714999973167382] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.28user 0.06system 0:33.43elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.53958373 -8.83330548] Edc= [ 8.71499997 8.71499997] ncorr= 2.1471345017 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.038189399391433, 10.988036104745253] Edc= [8.7149999731665471, 8.7149999731665471] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.038189399391433, 10.988036104745253] Edc= [8.7149999731665471, 8.7149999731665471] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.038189399391433, 10.988036104745253] Edc= [8.7149999731665471, 8.7149999731665471] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.35user 0.03system 0:33.47elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54259478 -8.83634294] Edc= [ 8.71499997 8.71499997] ncorr= 2.14722753107 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.03865014003825, 10.988557814402224] Edc= [8.714999973166341, 8.714999973166341] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03865014003825, 10.988557814402224] Edc= [8.714999973166341, 8.714999973166341] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03865014003825, 10.988557814402224] Edc= [8.714999973166341, 8.714999973166341] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.27user 0.03system 0:33.40elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54514843 -8.83889974] Edc= [ 8.71499997 8.71499997] ncorr= 2.14728249877 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.038922829855911, 10.988865732767637] Edc= [8.714999973166222, 8.714999973166222] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.038922829855911, 10.988865732767637] Edc= [8.714999973166222, 8.714999973166222] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.038922829855911, 10.988865732767637] Edc= [8.714999973166222, 8.714999973166222] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.45user 0.06system 0:33.61elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54564169 -8.8394081 ] Edc= [ 8.71499997 8.71499997] ncorr= 2.14732279998 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039120701341085, 10.989093036772163] Edc= [8.7149999731661278, 8.7149999731661278] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039120701341085, 10.989093036772163] Edc= [8.7149999731661278, 8.7149999731661278] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039120701341085, 10.989093036772163] Edc= [8.7149999731661278, 8.7149999731661278] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.29user 0.04system 0:33.41elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5032minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54538593 -8.83916414] Edc= [ 8.71499997 8.71499997] ncorr= 2.14732865231 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.03914843120252, 10.989126797608549] Edc= [8.7149999731661101, 8.7149999731661101] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03914843120252, 10.989126797608549] Edc= [8.7149999731661101, 8.7149999731661101] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.03914843120252, 10.989126797608549] Edc= [8.7149999731661101, 8.7149999731661101] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.28user 0.05system 0:33.41elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54525816 -8.83902368] Edc= [ 8.71499997 8.71499997] ncorr= 2.14734695637 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039238298066985, 10.98923003688077] Edc= [8.714999973166071, 8.714999973166071] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039238298066985, 10.98923003688077] Edc= [8.714999973166071, 8.714999973166071] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039238298066985, 10.98923003688077] Edc= [8.714999973166071, 8.714999973166071] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.50user 0.47system 0:34.28elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54589737 -8.83967187] Edc= [ 8.71499997 8.71499997] ncorr= 2.14737539943 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039381167789898, 10.989388044696588] Edc= [8.7149999731660071, 8.7149999731660071] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039381167789898, 10.989388044696588] Edc= [8.7149999731660071, 8.7149999731660071] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039381167789898, 10.989388044696588] Edc= [8.7149999731660071, 8.7149999731660071] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.44user 0.07system 0:33.61elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54589113 -8.83966552] Edc= [ 8.71499997 8.71499997] ncorr= 2.14737260192 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039367937399879, 10.989371887740278] Edc= [8.7149999731660177, 8.7149999731660177] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039367937399879, 10.989371887740278] Edc= [8.7149999731660177, 8.7149999731660177] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039367937399879, 10.989371887740278] Edc= [8.7149999731660177, 8.7149999731660177] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.35user 0.04system 0:33.50elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54571373 -8.83948525] Edc= [ 8.71499997 8.71499997] ncorr= 2.14736171665 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039313615379845, 10.989311151506939] Edc= [8.714999973166039, 8.714999973166039] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039313615379845, 10.989311151506939] Edc= [8.714999973166039, 8.714999973166039] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039313615379845, 10.989311151506939] Edc= [8.714999973166039, 8.714999973166039] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.31user 0.08system 0:33.59elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54565732 -8.83943629] Edc= [ 8.71499997 8.71499997] ncorr= 2.14736227653 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039316260321987, 10.989314387234923] Edc= [8.714999973166039, 8.714999973166039] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039316260321987, 10.989314387234923] Edc= [8.714999973166039, 8.714999973166039] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039316260321987, 10.989314387234923] Edc= [8.714999973166039, 8.714999973166039] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.28user 0.05system 0:33.51elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54576795 -8.83953983] Edc= [ 8.71499997 8.71499997] ncorr= 2.14736643459 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039338258812831, 10.989336651905671] Edc= [8.7149999731660355, 8.7149999731660355] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039338258812831, 10.989336651905671] Edc= [8.7149999731660355, 8.7149999731660355] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039338258812831, 10.989336651905671] Edc= [8.7149999731660355, 8.7149999731660355] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.53user 0.45system 0:34.26elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54557487 -8.83934754] Edc= [ 8.71499997 8.71499997] ncorr= 2.14735640753 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039288523449246, 10.989280476230149] Edc= [8.7149999731660586, 8.7149999731660586] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039288523449246, 10.989280476230149] Edc= [8.7149999731660586, 8.7149999731660586] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2, 3], '# Impurity occupancies'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [2.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[2], '# 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': [[[-15.0, -4.0], [4.0, 20.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.56999999999999995, '# J'], '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': [0.02, '# 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)'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], '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=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039288523449246, 10.989280476230149] Edc= [8.7149999731660586, 8.7149999731660586] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time ./dmft dmft1.def >> dmft1_info.out 33.35user 0.06system 0:33.49elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+5033minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.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: UO2.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-8.54562404 -8.83940261] Edc= [ 8.71499997 8.71499997] ncorr= 2.14735934867 /home/haule/dmft_w2k/bin/sgather.py case=UO2, 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= [12.039303873114479, 10.989296382794835] Edc= [8.7149999731660515, 8.7149999731660515] /home/haule/dmft_w2k/bin/ssplit.py case=UO2, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [12.039303873114479, 10.989296382794835] Edc= [8.7149999731660515, 8.7149999731660515] ..... 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 UO2 lcore mixer: /home/haule/wien/x -f UO2 mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien/x -f UO2 lapw0 lapw1: /home/haule/wien/x -f UO2 lapw1 lapwso: /home/haule/wien/x -f UO2 lapwso