********------ 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 9.75288 9.75288 9.75288 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= 1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= Ce1 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_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma lapwso /home/haule/dmft_w2k/bin/ssplit.py case=Ce_gamma, 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:03.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2886minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.37800285 -2.04348116] Edc= [ 2.75 2.75] ncorr= 1.03153320978 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3689698389590452, 5.4165189832749103] Edc= [2.7499999849530781, 2.7499999849530781] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3689698389590452, 5.4165189832749103] Edc= [2.7499999849530781, 2.7499999849530781] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.44904936 -2.11504803] Edc= [ 2.74999999 2.74999999] ncorr= 1.02696156591 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3381726655069324, 5.4010893374910545] Edc= [2.7499999849145058, 2.7499999849145058] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3381726655069324, 5.4010893374910545] Edc= [2.7499999849145058, 2.7499999849145058] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:02.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.28889611 -1.9566639 ] Edc= [ 2.74999998 2.74999998] ncorr= 1.02019702498 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3091334937582007, 5.3658604925851998] Edc= [2.749999984912932, 2.749999984912932] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.3091334937582007, 5.3658604925851998] Edc= [2.749999984912932, 2.749999984912932] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.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_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.78241311 -1.45582448] Edc= [ 2.74999998 2.74999998] ncorr= 1.003782344 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2400226851027893, 5.2793589228086208] Edc= [2.7499999849136945, 2.7499999849136945] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2400226851027893, 5.2793589228086208] Edc= [2.7499999849136945, 2.7499999849136945] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.83830533 -1.51179547] Edc= [ 2.74999998 2.74999998] ncorr= 1.00953414871 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2613936500992651, 5.3118040391423689] Edc= [2.7499999849036598, 2.7499999849036598] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2613936500992651, 5.3118040391423689] Edc= [2.7499999849036598, 2.7499999849036598] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.94650735 -1.61845237] Edc= [ 2.74999998 2.74999998] ncorr= 1.01323092184 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2771053689180603, 5.3311748072952803] Edc= [2.749999984904024, 2.749999984904024] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2771053689180603, 5.3311748072952803] Edc= [2.749999984904024, 2.749999984904024] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.9178244 -1.59006453] Edc= [ 2.74999998 2.74999998] ncorr= 1.01217218878 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2721778142249685, 5.3259480003383981] Edc= [2.749999984902455, 2.749999984902455] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2721778142249685, 5.3259480003383981] Edc= [2.749999984902455, 2.749999984902455] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.96592236 -1.63770947] Edc= [ 2.74999998 2.74999998] ncorr= 1.01382541849 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2795346575113662, 5.3343629617293553] Edc= [2.7499999849037504, 2.7499999849037504] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2795346575113662, 5.3343629617293553] Edc= [2.7499999849037504, 2.7499999849037504] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.95912375 -1.6309565 ] Edc= [ 2.74999998 2.74999998] ncorr= 1.0134830295 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2778527800891304, 5.3327388864639067] Edc= [2.7499999849029417, 2.7499999849029417] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2778527800891304, 5.3327388864639067] Edc= [2.7499999849029417, 2.7499999849029417] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.97570428 -1.64737108] Edc= [ 2.74999998 2.74999998] ncorr= 1.01402686177 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2802611583430545, 5.3355157493747107] Edc= [2.7499999849033263, 2.7499999849033263] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2802611583430545, 5.3355157493747107] Edc= [2.7499999849033263, 2.7499999849033263] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.98701984 -1.65852339] Edc= [ 2.74999998 2.74999998] ncorr= 1.01437114358 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2817582310743356, 5.3372943798890002] Edc= [2.7499999849034769, 2.7499999849034769] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2817582310743356, 5.3372943798890002] Edc= [2.7499999849034769, 2.7499999849034769] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-1.98419515 -1.6557034 ] Edc= [ 2.74999998 2.74999998] ncorr= 1.01422979676 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.281069180420122, 5.336619967463605] Edc= [2.7499999849031611, 2.7499999849031616] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.281069180420122, 5.336619967463605] Edc= [2.7499999849031611, 2.7499999849031616] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00261679 -1.67393705] Edc= [ 2.74999998 2.74999998] ncorr= 1.01485240619 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2838644383043656, 5.3397705652531773] Edc= [2.7499999849037322, 2.7499999849037318] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2838644383043656, 5.3397705652531773] Edc= [2.7499999849037322, 2.7499999849037318] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00571746 -1.67702092] Edc= [ 2.74999998 2.74999998] ncorr= 1.01491016657 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2840771148301409, 5.3400978334378593] Edc= [2.7499999849036265, 2.749999984903627] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2840771148301409, 5.3400978334378593] Edc= [2.7499999849036265, 2.749999984903627] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2886minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00621686 -1.67750894] Edc= [ 2.74999998 2.74999998] ncorr= 1.01491238009 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2840701829239407, 5.340121686870301] Edc= [2.7499999849035706, 2.7499999849035706] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2840701829239407, 5.340121686870301] Edc= [2.7499999849035706, 2.7499999849035706] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 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_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00966661 -1.68087925] Edc= [ 2.74999998 2.74999998] ncorr= 1.01501982235 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2845474491028819, 5.3406692068455088] Edc= [2.7499999849036509, 2.7499999849036509] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2845474491028819, 5.3406692068455088] Edc= [2.7499999849036509, 2.7499999849036509] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.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+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00848922 -1.6797257 ] Edc= [ 2.74999998 2.74999998] ncorr= 1.01497525567 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2843390003575399, 5.3404499577029583] Edc= [2.7499999849035821, 2.7499999849035821] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2843390003575399, 5.3404499577029583] Edc= [2.7499999849035821, 2.7499999849035821] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 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_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00817526 -1.67939534] Edc= [ 2.74999998 2.74999998] ncorr= 1.01495679498 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842464874433555, 5.3403637649145717] Edc= [2.7499999849035319, 2.7499999849035319] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842464874433555, 5.3403637649145717] Edc= [2.7499999849035319, 2.7499999849035319] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00829956 -1.67953969] Edc= [ 2.74999998 2.74999998] ncorr= 1.01495907278 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842554277169507, 5.3403762559006331] Edc= [2.7499999849035288, 2.7499999849035288] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842554277169507, 5.3403762559006331] Edc= [2.7499999849035288, 2.7499999849035288] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00842931 -1.67968979] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496374643 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842757107995126, 5.3404004307520649] Edc= [2.7499999849035319, 2.7499999849035319] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842757107995126, 5.3404004307520649] Edc= [2.7499999849035319, 2.7499999849035319] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.0084597 -1.67971364] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496451782 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842762774192558, 5.3404065067125046] Edc= [2.7499999849035217, 2.7499999849035217] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842762774192558, 5.3404065067125046] Edc= [2.7499999849035217, 2.7499999849035217] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00845383 -1.67969838] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496328873 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842679478481012, 5.3404023957856381] Edc= [2.7499999849035111, 2.7499999849035111] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842679478481012, 5.3404023957856381] Edc= [2.7499999849035111, 2.7499999849035111] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 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_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00843989 -1.67969486] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496267053 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.28426516742182, 5.340399271179594] Edc= [2.7499999849035111, 2.7499999849035111] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.28426516742182, 5.340399271179594] Edc= [2.7499999849035111, 2.7499999849035111] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00843351 -1.679684 ] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496256614 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842640361080013, 5.3403992399445066] Edc= [2.7499999849035088, 2.7499999849035088] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842640361080013, 5.3403992399445066] Edc= [2.7499999849035088, 2.7499999849035088] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00842074 -1.67970164] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496183795 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842599402191226, 5.340396175009519] Edc= [2.7499999849035053, 2.7499999849035053] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842599402191226, 5.340396175009519] Edc= [2.7499999849035053, 2.7499999849035053] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 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_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00843774 -1.67967884] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496209135 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842588450089245, 5.3403991320002877] Edc= [2.7499999849034982, 2.7499999849034982] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842588450089245, 5.3403991320002877] Edc= [2.7499999849034982, 2.7499999849034982] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.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+2877minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00841334 -1.67968932] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496079896 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842541710819786, 5.3403917457918944] Edc= [2.7499999849035004, 2.7499999849035004] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842541710819786, 5.3403917457918944] Edc= [2.7499999849035004, 2.7499999849035004] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00842978 -1.67967308] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496132532 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842547530531121, 5.3403957452408726] Edc= [2.7499999849034964, 2.7499999849034964] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842547530531121, 5.3403957452408726] Edc= [2.7499999849034964, 2.7499999849034964] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00840872 -1.67967054] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496094764 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842541208054072, 5.3403930364823626] Edc= [2.7499999849034977, 2.7499999849034973] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842541208054072, 5.3403930364823626] Edc= [2.7499999849034977, 2.7499999849034973] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=Ce_gamma, indlt=Ce_gamma.dlt?, outdlt=imp.?/Delta.imp, inE=Ce_gamma.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_gamma.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= [-2.00843001 -1.67965822] Edc= [ 2.74999998 2.74999998] ncorr= 1.01496109401 /home/haule/dmft_w2k/bin/sgather.py case=Ce_gamma, 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_gamma, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [4.2842537531453848, 5.3403945457358244] Edc= [2.7499999849034951, 2.7499999849034955] ..... 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 20961 -np 64 -machinefile /tmp/45961.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Ce_gamma lcore mixer: /home/haule/wien/x -f Ce_gamma mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/haule/wien/x -f Ce_gamma lapw0 lapw1: /home/haule/wien/x -f Ce_gamma lapw1 lapwso: /home/haule/wien/x -f Ce_gamma lapwso