********------ parameter change ------*********** finish = 30 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], '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], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 1 unit vectors (a,b,c) are 9.116042 9.116042 9.116042 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= -1 --------- Information about the current type ------------- aname= Ce Znuc= 58.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [58.0] Znucs= {1: 58} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 1 -x 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [2.75, 2.75] Edc= [2.75, 2.75] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:03.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2886minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-2.19470824 -1.85944246] Edc= [ 2.75 2.75] ncorr= 1.0286798692 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.4402428254268722, 5.3390176693878644] Edc= [2.7499999852338095, 2.7499999852338095] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.4402428254268722, 5.3390176693878644] Edc= [2.7499999852338095, 2.7499999852338095] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2896minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-2.21173415 -1.87703119] Edc= [ 2.74999999 2.74999999] ncorr= 1.03549138503 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.4246268891497733, 5.4081337134616208] Edc= [2.7499999850831967, 2.7499999850831967] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.4246268891497733, 5.4081337134616208] Edc= [2.7499999850831967, 2.7499999850831967] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2886minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-2.91844628 -2.57647275] Edc= [ 2.74999999 2.74999999] ncorr= 1.08628394511 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.6443073011104312, 5.6714277303045879] Edc= [2.7499999850916335, 2.7499999850916335] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.6443073011104312, 5.6714277303045879] Edc= [2.7499999850916335, 2.7499999850916335] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.73407701 -1.4063791 ] Edc= [ 2.74999999 2.74999999] ncorr= 0.998673209921 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2596098632037274, 5.2216113077016431] Edc= [2.7499999850565078, 2.7499999850565078] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2596098632037274, 5.2216113077016431] Edc= [2.7499999850565078, 2.7499999850565078] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-2.01206767 -1.67982826] Edc= [ 2.74999999 2.74999999] ncorr= 1.0189361916 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3616525722159549, 5.3158455466309071] Edc= [2.7499999851095995, 2.7499999851095995] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3616525722159549, 5.3158455466309071] Edc= [2.7499999851095995, 2.7499999851095995] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.98498327 -1.65321919] Edc= [ 2.74999999 2.74999999] ncorr= 1.01638311046 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3520296929863873, 5.3015466139598537] Edc= [2.7499999851140497, 2.7499999851140497] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3520296929863873, 5.3015466139598537] Edc= [2.7499999851140497, 2.7499999851140497] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.64elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2896minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.47204442 -1.14851013] Edc= [ 2.74999999 2.74999999] ncorr= 0.943646629971 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.0932845391065564, 4.8826187331069546] Edc= [2.749999985307539, 2.749999985307539] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.0932845391065564, 4.8826187331069546] Edc= [2.749999985307539, 2.749999985307539] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.64679776 -1.32226106] Edc= [ 2.74999999 2.74999999] ncorr= 0.95990439835 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.1800852824555994, 4.95453049778438] Edc= [2.7499999853662902, 2.7499999853662902] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.1800852824555994, 4.95453049778438] Edc= [2.7499999853662902, 2.7499999853662902] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.59975816 -1.27607829] Edc= [ 2.74999999 2.74999999] ncorr= 0.950192664131 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.1460316246495594, 4.8982250943732719] Edc= [2.7499999853963248, 2.7499999853963248] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.1460316246495594, 4.8982250943732719] Edc= [2.7499999853963248, 2.7499999853963248] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.68807248 -1.36352398] Edc= [ 2.74999999 2.74999999] ncorr= 0.965107245388 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2004599400989759, 4.9830965004705812] Edc= [2.7499999853580985, 2.7499999853580985] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2004599400989759, 4.9830965004705812] Edc= [2.7499999853580985, 2.7499999853580985] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.83552119 -1.50927592] Edc= [ 2.74999999 2.74999999] ncorr= 0.992797774724 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2903411172067987, 5.1490475844274206] Edc= [2.7499999852511916, 2.7499999852511916] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2903411172067987, 5.1490475844274206] Edc= [2.7499999852511916, 2.7499999852511916] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.80574457 -1.47952214] Edc= [ 2.74999999 2.74999999] ncorr= 0.991336305227 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2777214247316797, 5.1461958271038846] Edc= [2.7499999852291599, 2.7499999852291599] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2777214247316797, 5.1461958271038846] Edc= [2.7499999852291599, 2.7499999852291599] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.81444827 -1.48803093] Edc= [ 2.74999999 2.74999999] ncorr= 0.993161336784 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2830092096256491, 5.1576104444325948] Edc= [2.749999985220136, 2.749999985220136] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2830092096256491, 5.1576104444325948] Edc= [2.749999985220136, 2.749999985220136] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.86721502 -1.54006858] Edc= [ 2.74999999 2.74999999] ncorr= 1.0005833742 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3079948431986628, 5.2014204471510492] Edc= [2.749999985195823, 2.7499999851958234] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3079948431986628, 5.2014204471510492] Edc= [2.749999985195823, 2.7499999851958234] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.88783639 -1.56057021] Edc= [ 2.74999999 2.74999999] ncorr= 1.00361700471 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3163745632147581, 5.2207015833343329] Edc= [2.7499999851796635, 2.7499999851796635] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3163745632147581, 5.2207015833343329] Edc= [2.7499999851796635, 2.7499999851796635] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.89580802 -1.56830752] Edc= [ 2.74999999 2.74999999] ncorr= 1.00490595096 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3194506313027299, 5.2292571294898931] Edc= [2.7499999851711561, 2.7499999851711561] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3194506313027299, 5.2292571294898931] Edc= [2.7499999851711561, 2.7499999851711561] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91494637 -1.5871631 ] Edc= [ 2.74999999 2.74999999] ncorr= 1.00732813036 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3273294385017573, 5.2437609439031254] Edc= [2.749999985162447, 2.749999985162447] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3273294385017573, 5.2437609439031254] Edc= [2.749999985162447, 2.749999985162447] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.92250719 -1.5945865 ] Edc= [ 2.74999999 2.74999999] ncorr= 1.00835052005 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3303478899891568, 5.2501132960249794] Edc= [2.7499999851577273, 2.7499999851577277] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3303478899891568, 5.2501132960249794] Edc= [2.7499999851577273, 2.7499999851577277] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.02user 0.00system 0:02.54elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91930374 -1.59139564] Edc= [ 2.74999999 2.74999999] ncorr= 1.00799965164 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3287676825015691, 5.248341508376213] Edc= [2.7499999851574763, 2.7499999851574763] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3287676825015691, 5.248341508376213] Edc= [2.7499999851574763, 2.7499999851574763] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91947515 -1.59158937] Edc= [ 2.74999999 2.74999999] ncorr= 1.00804129243 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3289045695117183, 5.2485897709191214] Edc= [2.7499999851573311, 2.7499999851573311] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3289045695117183, 5.2485897709191214] Edc= [2.7499999851573311, 2.7499999851573311] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.92100303 -1.59304733] Edc= [ 2.74999999 2.74999999] ncorr= 1.00825670275 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3297815004424907, 5.2497474432640328] Edc= [2.7499999851571655, 2.7499999851571655] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3297815004424907, 5.2497474432640328] Edc= [2.7499999851571655, 2.7499999851571655] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.48elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91951454 -1.59153961] Edc= [ 2.74999999 2.74999999] ncorr= 1.00809889661 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3288326862414008, 5.2491291429002302] Edc= [2.7499999851562333, 2.7499999851562333] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3288326862414008, 5.2491291429002302] Edc= [2.7499999851562333, 2.7499999851562333] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.9204377 -1.59251343] Edc= [ 2.74999999 2.74999999] ncorr= 1.00822695819 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3293534411046473, 5.2498178157467548] Edc= [2.7499999851561339, 2.7499999851561339] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3293534411046473, 5.2498178157467548] Edc= [2.7499999851561339, 2.7499999851561339] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.39elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91921368 -1.59122004] Edc= [ 2.74999999 2.74999999] ncorr= 1.00807868535 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3285811594148393, 5.2491474578155186] Edc= [2.7499999851556676, 2.7499999851556676] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3285811594148393, 5.2491474578155186] Edc= [2.7499999851556676, 2.7499999851556676] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.92014979 -1.59219962] Edc= [ 2.74999999 2.74999999] ncorr= 1.00821439897 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3291553006791323, 5.2498605784307069] Edc= [2.7499999851556378, 2.7499999851556378] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3291553006791323, 5.2498605784307069] Edc= [2.7499999851556378, 2.7499999851556378] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91903124 -1.59104092] Edc= [ 2.74999999 2.74999999] ncorr= 1.00805372198 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3283863761076509, 5.2490831665345556] Edc= [2.7499999851553678, 2.7499999851553678] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3283863761076509, 5.2490831665345556] Edc= [2.7499999851553678, 2.7499999851553678] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:02.40elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91879662 -1.5908652 ] Edc= [ 2.74999999 2.74999999] ncorr= 1.00802914568 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.328293350863933, 5.2489458187018219] Edc= [2.7499999851554087, 2.7499999851554087] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.328293350863933, 5.2489458187018219] Edc= [2.7499999851554087, 2.7499999851554087] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91842784 -1.59048931] Edc= [ 2.74999999 2.74999999] ncorr= 1.00797071111 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3280563794033098, 5.2486310899946211] Edc= [2.749999985155458, 2.749999985155458] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3280563794033098, 5.2486310899946211] Edc= [2.749999985155458, 2.749999985155458] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:02.33elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91890431 -1.59096091] Edc= [ 2.74999999 2.74999999] ncorr= 1.00803475571 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3283733406101295, 5.2489331049595656] Edc= [2.7499999851556027, 2.7499999851556032] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso ********------ parameter change ------*********** iparams0 = {'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': [2.5, '# How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '# Impurity occupancies'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'nf0': [1.0, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[1], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-20.0, 20.0], '# 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': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy']} /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3283733406101295, 5.2489331049595656] Edc= [2.7499999851556027, 2.7499999851556032] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_alpha, indlt=Ce_alpha.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_alpha.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: Ce_alpha.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= [-1.91904409 -1.59107699] Edc= [ 2.74999999 2.74999999] ncorr= 1.00804623318 /home/haule/dmft_w2k/bin/sgather.py case=Ce_alpha, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py case=Ce_alpha, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3284263169592867, 5.2489900990256597] Edc= [2.7499999851556143, 2.7499999851556143] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20959 -np 64 -machinefile /tmp/45959.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_alpha lcore mixer: /home/haule/wien/x -f Ce_alpha mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/haule/wien/x -f Ce_alpha lapw0 lapw1: /home/haule/wien/x -f Ce_alpha lapw1 lapwso: /home/haule/wien/x -f Ce_alpha lapwso