********------ parameter change ------*********** mix_delta = 0.4 ********------ parameter change ------*********** finish = 30 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2000000000000002, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 1 unit vectors (a,b,c) are 8.7 8.7 8.7 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= Pu1 Znuc= 94.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [94.0] Znucs= {1: 94} 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 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [20.0748, 20.0748] Edc= [20.0748, 20.0748] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:03.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3114minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.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= [-20.10824318 -19.00036496] Edc= [ 20.0748 20.0748] ncorr= 5.25459933595 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.128216303382626, 22.060319132392106] Edc= [20.074799938392726, 20.074799938392726] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2000000000000002, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.128216303382626, 22.060319132392106] Edc= [20.074799938392726, 20.074799938392726] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.10621975 -19.00026163] Edc= [ 20.07479998 20.07479998] ncorr= 5.26562425141 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.154235073166756, 22.117191447161652] Edc= [20.074799938343521, 20.074799938343521] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2000000000000002, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.154235073166756, 22.117191447161652] Edc= [20.074799938343521, 20.074799938343521] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.78elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.92166839 -18.82551955] Edc= [ 20.07479996 20.07479996] ncorr= 5.1922442187 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.883216407473043, 21.812040835664828] Edc= [20.074799938329075, 20.074799938329075] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2000000000000002, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.883216407473043, 21.812040835664828] Edc= [20.074799938329075, 20.074799938329075] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.58elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.88361361 -18.79397164] Edc= [ 20.07479995 20.07479995] ncorr= 5.18915715233 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.867461648905074, 21.802468268991667] Edc= [20.074799938313063, 20.074799938313063] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.867461648905074, 21.802468268991667] Edc= [20.074799938313063, 20.074799938313063] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:03.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.78116354 -18.69870171] Edc= [ 20.07479995 20.07479995] ncorr= 5.15587079898 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.744201393795223, 21.664288566080096] Edc= [20.499199937118671, 20.499199937118671] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.744201393795223, 21.664288566080096] Edc= [20.499199937118671, 20.499199937118671] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.78elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3114minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.82362182 -18.74597358] Edc= [ 20.24455994 20.24455994] ncorr= 5.18030638053 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.830226069017979, 21.769072418062763] Edc= [20.499199937108525, 20.499199937108525] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.830226069017979, 21.769072418062763] Edc= [20.499199937108525, 20.499199937108525] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.87464415 -18.79912349] Edc= [ 20.34641594 20.34641594] ncorr= 5.20375330619 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.914631507028961, 21.868220728847604] Edc= [20.499199937105562, 20.499199937105562] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.914631507028961, 21.868220728847604] Edc= [20.499199937105562, 20.499199937105562] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3114minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.89005974 -18.81613552] Edc= [ 20.40752954 20.40752954] ncorr= 5.20827226131 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.931377523864015, 21.886970843015888] Edc= [20.499199937106713, 20.499199937106713] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.931377523864015, 21.886970843015888] Edc= [20.499199937106713, 20.499199937106713] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3105minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.90344211 -18.83045577] Edc= [ 20.4441977 20.4441977] ncorr= 5.2126339528 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.947703093715894, 21.904946696096601] Edc= [20.499199937108404, 20.499199937108404] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.947703093715894, 21.904946696096601] Edc= [20.499199937108404, 20.499199937108404] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:03.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.91881785 -18.84615736] Edc= [ 20.46619859 20.46619859] ncorr= 5.21912364915 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.971674750221172, 21.93193190645713] Edc= [20.499199937109776, 20.499199937109776] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.971674750221172, 21.93193190645713] Edc= [20.499199937109776, 20.499199937109776] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.92455519 -18.85215628] Edc= [ 20.47939913 20.47939913] ncorr= 5.21982548166 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.974606735201473, 21.934595560870282] Edc= [20.499199937111133, 20.499199937111133] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.974606735201473, 21.934595560870282] Edc= [20.499199937111133, 20.499199937111133] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.92955295 -18.85728734] Edc= [ 20.48731945 20.48731945] ncorr= 5.22175552523 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.981974598289124, 21.94244199763564] Edc= [20.499199937112394, 20.499199937112394] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.981974598289124, 21.94244199763564] Edc= [20.499199937112394, 20.499199937112394] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.93345664 -18.86128372] Edc= [ 20.49207165 20.49207165] ncorr= 5.22313632087 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.987250588988076, 21.94805186596529] Edc= [20.499199937113307, 20.499199937113307] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.987250588988076, 21.94805186596529] Edc= [20.499199937113307, 20.499199937113307] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.67elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.9362458 -18.86417618] Edc= [ 20.49492296 20.49492296] ncorr= 5.22432767234 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.991767819706595, 21.952918239764557] Edc= [20.499199937113982, 20.499199937113982] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.991767819706595, 21.952918239764557] Edc= [20.499199937113982, 20.499199937113982] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:02.67elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.93864078 -18.86648702] Edc= [ 20.49663375 20.49663375] ncorr= 5.22489437372 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.993962728402902, 21.955198453824384] Edc= [20.499199937114465, 20.499199937114465] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.993962728402902, 21.955198453824384] Edc= [20.499199937114465, 20.499199937114465] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94037305 -18.86821306] Edc= [ 20.49766023 20.49766023] ncorr= 5.22552963027 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.996384470376142, 21.957783531135668] Edc= [20.49919993711487, 20.49919993711487] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.996384470376142, 21.957783531135668] Edc= [20.49919993711487, 20.49919993711487] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94205742 -18.86983221] Edc= [ 20.49827611 20.49827611] ncorr= 5.22608019275 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.998472330587205, 21.960032215186409] Edc= [20.499199937115179, 20.499199937115179] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.998472330587205, 21.960032215186409] Edc= [20.499199937115179, 20.499199937115179] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94290534 -18.87068562] Edc= [ 20.49864564 20.49864564] ncorr= 5.22707403913 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00211146425475, 21.964188748655729] Edc= [20.499199937115268, 20.499199937115268] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00211146425475, 21.964188748655729] Edc= [20.499199937115268, 20.499199937115268] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94330088 -18.87111973] Edc= [ 20.49886736 20.49886736] ncorr= 5.2263133766 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.999407786010337, 21.960946239160837] Edc= [20.499199937115488, 20.499199937115488] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.999407786010337, 21.960946239160837] Edc= [20.499199937115488, 20.499199937115488] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94414005 -18.87188258] Edc= [ 20.49900039 20.49900039] ncorr= 5.22717703209 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002574094471729, 21.964555361088358] Edc= [20.499199937115588, 20.499199937115588] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002574094471729, 21.964555361088358] Edc= [20.499199937115588, 20.499199937115588] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3081minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94413769 -18.87183771] Edc= [ 20.49908021 20.49908021] ncorr= 5.22682646577 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.001311252672313, 21.963073586191509] Edc= [20.499199937115634, 20.499199937115634] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.001311252672313, 21.963073586191509] Edc= [20.499199937115634, 20.499199937115634] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94460317 -18.87233674] Edc= [ 20.4991281 20.4991281] ncorr= 5.22705353631 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00216929682033, 21.964003314783497] Edc= [20.499199937115748, 20.499199937115748] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00216929682033, 21.964003314783497] Edc= [20.499199937115748, 20.499199937115748] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3114minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94496282 -18.87262681] Edc= [ 20.49915684 20.49915684] ncorr= 5.22724909124 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00289744938792, 21.964812105993634] Edc= [20.499199937115808, 20.499199937115808] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00289744938792, 21.964812105993634] Edc= [20.499199937115808, 20.499199937115808] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94507963 -18.87274034] Edc= [ 20.49917408 20.49917408] ncorr= 5.22707662514 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002286702788393, 21.964075230500335] Edc= [20.499199937115865, 20.499199937115865] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002286702788393, 21.964075230500335] Edc= [20.499199937115865, 20.499199937115865] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.62elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3112minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94522066 -18.872909 ] Edc= [ 20.49918442 20.49918442] ncorr= 5.22703519153 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002153491402847, 21.96388806491629] Edc= [20.499199937115932, 20.499199937115932] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002153491402847, 21.96388806491629] Edc= [20.499199937115932, 20.499199937115932] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:02.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3114minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94535575 -18.87304807] Edc= [ 20.49919063 20.49919063] ncorr= 5.22710149546 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002406607648812, 21.96415761556711] Edc= [20.499199937115971, 20.499199937115971] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002406607648812, 21.96415761556711] Edc= [20.499199937115971, 20.499199937115971] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.9453878 -18.873119 ] Edc= [ 20.49919435 20.49919435] ncorr= 5.22712462304 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00250100823294, 21.964247055034221] Edc= [20.499199937116007, 20.499199937116007] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00250100823294, 21.964247055034221] Edc= [20.499199937116007, 20.499199937116007] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:02.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94546686 -18.87312138] Edc= [ 20.49919659 20.49919659] ncorr= 5.22722197201 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00285411541088, 21.96465670895202] Edc= [20.499199937116007, 20.499199937116007] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.00285411541088, 21.96465670895202] Edc= [20.499199937116007, 20.499199937116007] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:02.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94565891 -18.87332976] Edc= [ 20.49919793 20.49919793] ncorr= 5.22739082189 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.003476922796441, 21.965359482970651] Edc= [20.499199937116042, 20.499199937116042] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso ********------ parameter change ------*********** iparams0 = {'exe': ['oca', '# Name of the executable'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'mOCA': [0.050000000000000003, '# Smallest matrix element for OCA kept'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'nc': [[3, 4, 5, 6, 7], '# Impurity occupancies'], 'Eoca': [0.5, '# Excited states from ground states used for OCA'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'Q': [8.0, '# A parameter to determin lambda0'], 'Gh': [1.0, '# Parameter to improve the high frequency self-energy'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'U': [4.5, '# Coulomb repulsion (F0)'], 'T': [0.029999999999999999, '# Temperature'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'nf0': [5.2999999999999998, '# Double counting parameter'], 'max_diff': [0.001, '# Maximum difference between steps'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[100, 100, 100, 100, 100], '# Range treated exactly'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0']} /home/haule/dmft_w2k/bin/ssplit.py case=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.003476922796441, 21.965359482970651] Edc= [20.499199937116042, 20.499199937116042] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:02.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+3113minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 0.4 case=Pu, indlt=Pu.dlt?, outdlt=imp.?/Delta.imp, inE=Pu.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: Pu.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-19.94560451 -18.87333043] Edc= [ 20.49919873 20.49919873] ncorr= 5.22718122509 /home/haule/dmft_w2k/bin/sgather.py case=Pu, 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=Pu, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [19.002720841243438, 21.964474348308315] Edc= [20.499199937116057, 20.499199937116057] ..... 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 20978 -np 76 -machinefile /tmp/45978.1.wp4m/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f Pu lcore mixer: /home/haule/wien/x -f Pu mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/haule/wien/x -f Pu lapw0 lapw1: /home/haule/wien/x -f Pu lapw1 lapwso: /home/haule/wien/x -f Pu lapwso