********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** finish = 1 ********------ parameter change ------*********** max_dmft_iterations = 20 ********------ parameter change ------*********** mix_delta = 0.3 ********------ parameter change ------*********** broyd = True ********------ parameter change ------*********** fixmu = True ********------ parameter change ------*********** recompute_mu = True ********------ parameter change ------*********** so = True ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 7.998487 7.998487 12.821576 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= Np1 Znuc= 93.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.0, 0.0, 0.5] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= -2 --------- Information about the current type ------------- aname= Co1 Znuc= 27.0 Rmt= 2.47 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.5, 0.5, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= -2 --------- Information about the current type ------------- aname= Ga1 Znuc= 31.0 Rmt= 2.19 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.5, 0.0, 0.31030000000000002] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -4 pos= [0.0, 0.5, 0.31030000000000002] iatnr= -4 pos= [0.5, 0.0, 0.68969999999999998] iatnr= -4 pos= [0.0, 0.5, 0.68969999999999998] --------- Information about the current type ------------- aname= Ga2 Znuc= 31.0 Rmt= 2.19 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [93.0, 27.0, 31.0, 31.0, 31.0, 31.0, 31.0] Znucs= {1: 93} 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/pezzoli/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/pezzoli/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/pezzoli/dmft_w2k/bin/x_dmft.py -d -m 1 -x 1.0 dmft2 >> ksum_info.out 2>&1 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.84, 14.84] Edc= [14.84, 14.84] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:12.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+16outputs (0major+835minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Looking for the chemical potential. Starting from old_mu= 8.08273340486 EF= 8.08273340486 Charge 0 = 127.033468631 EF= 7.98273340486 Charge 0 = 125.885573401 (mu,dens)= 7.98273340486 -1.11442659871 (mu0,mu1), (dens0,dens1) 8.08273340486 7.98273340486 0.0334686314315 -1.11442659871 EF= 8.08273340486 Charge 0 = 127.033468631 EF= 7.98273340486 Charge 0 = 125.885573401 EF= 8.07981775275 Charge 0 = 126.979693698 EF= 8.08091875107 Charge 0 = 126.999661379 EF= 8.08093723528 Charge 0 = 126.999980199 EF= 8.08093838242 Charge 0 = 126.999999981 EF= 8.08093838349 Charge 0 = 127.0 EF= 8.08093838349 Charge 0 = 127.0 New chemical potential found at -0.0017950213658 -> Chemical potential becomes 8.08093838349 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.84, 14.84] Edc= [14.84, 14.84] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:25.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.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= [-14.700774 -13.72938593] Edc= [ 14.84 14.84] ncorr= 4.03052080879 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.398286499857955, 16.848671727364071] Edc= [14.843999952855262, 14.84399995285526] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08093838349 Looking for the chemical potential. Starting from old_mu= 8.08093838349 EF= 8.08093838349 Charge 0 = 127.024006276 EF= 7.98093838349 Charge 0 = 126.658858276 (mu,dens)= 7.98093838349 -0.341141723898 (mu0,mu1), (dens0,dens1) 8.08093838349 7.98093838349 0.0240062761737 -0.341141723898 EF= 8.08093838349 Charge 0 = 127.024006276 EF= 7.98093838349 Charge 0 = 126.658858276 EF= 8.07436398731 Charge 0 = 126.923608672 EF= 8.07936636618 Charge 0 = 126.998764613 EF= 8.07944330443 Charge 0 = 126.99975059 EF= 8.07946256637 Charge 0 = 126.999898786 EF= 8.07947565033 Charge 0 = 126.999974568 EF= 8.07948002939 Charge 0 = 126.999995294 EF= 8.07948102288 Charge 0 = 126.999999668 EF= 8.07948109826 Charge 0 = 126.999999995 EF= 8.07948109942 Charge 0 = 127.0 EF= 8.07948109942 Charge 0 = 127.0 EF= 8.07948109942 Charge 0 = 127.0 New chemical potential found at -0.00145728407015 -> Chemical potential becomes 8.07948109942 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.398286499857955, 16.848671727364071] Edc= [14.843999952855262, 14.84399995285526] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70146221 -13.72998999] Edc= [ 14.84119999 14.84119999] ncorr= 4.0244009845 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 1 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.370502683445638, 16.827530950681666] Edc= [14.843999952835267, 14.843999952835265] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.07948109942 Looking for the chemical potential. Starting from old_mu= 8.07948109942 EF= 8.07948109942 Charge 0 = 126.980426105 EF= 8.17948109942 Charge 0 = 127.305913506 (mu,dens)= 8.17948109942 0.30591350552 (mu0,mu1), (dens0,dens1) 8.07948109942 8.17948109942 -0.0195738947058 0.30591350552 EF= 8.07948109942 Charge 0 = 126.980426105 EF= 8.17948109942 Charge 0 = 127.305913506 EF= 8.08549481752 Charge 0 = 126.999598588 EF= 8.08562056095 Charge 0 = 126.999996513 EF= 8.08562166277 Charge 0 = 126.999999991 EF= 8.08562166571 Charge 0 = 127.0 EF= 8.08562166571 Charge 0 = 127.0 New chemical potential found at 0.00614056628873 -> Chemical potential becomes 8.08562166571 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.370502683445638, 16.827530950681666] Edc= [14.843999952835267, 14.843999952835265] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70378819 -13.7322578 ] Edc= [ 14.84203998 14.84203998] ncorr= 4.02133791898 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 2 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.357889973566721, 16.815979432443061] Edc= [14.843999952829611, 14.843999952829609] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08562166571 Looking for the chemical potential. Starting from old_mu= 8.08562166571 EF= 8.08562166571 Charge 0 = 126.999815292 EF= 8.18562166571 Charge 0 = 127.323156005 (mu,dens)= 8.18562166571 0.323156004647 (mu0,mu1), (dens0,dens1) 8.08562166571 8.18562166571 -0.000184707772348 0.323156004647 EF= 8.08562166571 Charge 0 = 126.999815292 EF= 8.18562166571 Charge 0 = 127.323156005 EF= 8.08567879052 Charge 0 = 127.000001811 EF= 8.08567823602 Charge 0 = 127.000000004 EF= 8.08567823493 Charge 0 = 127.0 EF= 8.08567823493 Charge 0 = 127.0 New chemical potential found at 5.65692167989e-05 -> Chemical potential becomes 8.08567823493 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.357889973566721, 16.815979432443061] Edc= [14.843999952829611, 14.843999952829609] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+835minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70543436 -13.73386367] Edc= [ 14.84262797 14.84262797] ncorr= 4.01917449715 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 3 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.348970660733267, 16.807828958566169] Edc= [14.84399995282557, 14.84399995282557] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08567823493 Looking for the chemical potential. Starting from old_mu= 8.08567823493 EF= 8.08567823493 Charge 0 = 126.999936317 EF= 8.18567823493 Charge 0 = 127.322145054 (mu,dens)= 8.18567823493 0.322145054256 (mu0,mu1), (dens0,dens1) 8.08567823493 8.18567823493 -6.36829249032e-05 0.322145054256 EF= 8.08567823493 Charge 0 = 126.999936317 EF= 8.18567823493 Charge 0 = 127.322145054 EF= 8.08569799942 Charge 0 = 127.000002086 EF= 8.08569737242 Charge 0 = 127.000000002 EF= 8.08569737192 Charge 0 = 127.0 EF= 8.08569737192 Charge 0 = 127.0 New chemical potential found at 1.91369899429e-05 -> Chemical potential becomes 8.08569737192 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.348970660733267, 16.807828958566169] Edc= [14.84399995282557, 14.84399995282557] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70659315 -13.73499454] Edc= [ 14.84303956 14.84303956] ncorr= 4.01761321619 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 4 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.342521541948523, 16.80195621565947] Edc= [14.843999952822605, 14.843999952822603] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08569737192 Looking for the chemical potential. Starting from old_mu= 8.08569737192 EF= 8.08569737192 Charge 0 = 126.999974647 EF= 8.18569737192 Charge 0 = 127.321354581 (mu,dens)= 8.18569737192 0.321354581437 (mu0,mu1), (dens0,dens1) 8.08569737192 8.18569737192 -2.53526667535e-05 0.321354581437 EF= 8.08569737192 Charge 0 = 126.999974647 EF= 8.18569737192 Charge 0 = 127.321354581 EF= 8.08570526061 Charge 0 = 127.000001266 EF= 8.08570488542 Charge 0 = 127.0 EF= 8.08570488529 Charge 0 = 127.0 EF= 8.08570488529 Charge 0 = 127.0 New chemical potential found at 7.51337033655e-06 -> Chemical potential becomes 8.08570488529 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.342521541948523, 16.80195621565947] Edc= [14.843999952822605, 14.843999952822603] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70740708 -13.73578913] Edc= [ 14.84332768 14.84332768] ncorr= 4.01655668673 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 5 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.338155107110452, 16.79798379487487] Edc= [14.843999952820605, 14.843999952820607] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:17.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08570488529 Looking for the chemical potential. Starting from old_mu= 8.08570488529 EF= 8.08570488529 Charge 0 = 126.999997157 EF= 8.18570488529 Charge 0 = 127.320809039 (mu,dens)= 8.18570488529 0.320809038967 (mu0,mu1), (dens0,dens1) 8.08570488529 8.18570488529 -2.84307988352e-06 0.320809038967 EF= 8.08570488529 Charge 0 = 126.999997157 EF= 8.18570488529 Charge 0 = 127.320809039 EF= 8.0857057715 Charge 0 = 127.000000178 EF= 8.08570571933 Charge 0 = 127.0 EF= 8.08570571933 Charge 0 = 127.0 EF= 8.08570571933 Charge 0 = 127.0 New chemical potential found at 8.34040205788e-07 -> Chemical potential becomes 8.08570571933 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.338155107110452, 16.79798379487487] Edc= [14.843999952820605, 14.843999952820607] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70797743 -13.73634609] Edc= [ 14.84352936 14.84352936] ncorr= 4.01578024076 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 6 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.334941265523391, 16.79506815741837] Edc= [14.843999952819102, 14.843999952819102] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08570571933 Looking for the chemical potential. Starting from old_mu= 8.08570571933 EF= 8.08570571933 Charge 0 = 126.999987137 EF= 8.18570571933 Charge 0 = 127.320371585 (mu,dens)= 8.18570571933 0.320371584874 (mu0,mu1), (dens0,dens1) 8.08570571933 8.18570571933 -1.28625767104e-05 0.320371584874 EF= 8.08570571933 Charge 0 = 126.999987137 EF= 8.18570571933 Charge 0 = 127.320371585 EF= 8.08570973406 Charge 0 = 127.000000935 EF= 8.08570946195 Charge 0 = 127.0 EF= 8.0857094619 Charge 0 = 127.0 EF= 8.0857094619 Charge 0 = 127.0 New chemical potential found at 3.74256951297e-06 -> Chemical potential becomes 8.0857094619 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.334941265523391, 16.79506815741837] Edc= [14.843999952819102, 14.843999952819102] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:25.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70837806 -13.73673745] Edc= [ 14.84367054 14.84367054] ncorr= 4.01527528636 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 7 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.33285177482581, 16.793171548762651] Edc= [14.843999952818132, 14.843999952818134] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.0857094619 Looking for the chemical potential. Starting from old_mu= 8.0857094619 EF= 8.0857094619 Charge 0 = 126.999996532 EF= 8.1857094619 Charge 0 = 127.320096782 (mu,dens)= 8.1857094619 0.320096782423 (mu0,mu1), (dens0,dens1) 8.0857094619 8.1857094619 -3.46831603792e-06 0.320096782423 EF= 8.0857094619 Charge 0 = 126.999996532 EF= 8.1857094619 Charge 0 = 127.320096782 EF= 8.08571054541 Charge 0 = 127.000000277 EF= 8.08571046522 Charge 0 = 127.0 EF= 8.08571046521 Charge 0 = 127.0 New chemical potential found at 1.00331468822e-06 -> Chemical potential becomes 8.08571046521 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.33285177482581, 16.793171548762651] Edc= [14.843999952818132, 14.843999952818134] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:25.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70865897 -13.73701194] Edc= [ 14.84376936 14.84376936] ncorr= 4.01488762573 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 8 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.331245244892324, 16.791717294353809] Edc= [14.843999952817372, 14.843999952817372] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:13.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08571046521 Looking for the chemical potential. Starting from old_mu= 8.08571046521 EF= 8.08571046521 Charge 0 = 126.999985981 EF= 8.18571046521 Charge 0 = 127.31986188 (mu,dens)= 8.18571046521 0.319861879638 (mu0,mu1), (dens0,dens1) 8.08571046521 8.18571046521 -1.40189234656e-05 0.319861879638 EF= 8.08571046521 Charge 0 = 126.999985981 EF= 8.18571046521 Charge 0 = 127.31986188 EF= 8.08571484782 Charge 0 = 127.000001203 EF= 8.0857145015 Charge 0 = 127.0 EF= 8.08571450143 Charge 0 = 127.0 EF= 8.08571450143 Charge 0 = 127.0 New chemical potential found at 4.03621917044e-06 -> Chemical potential becomes 8.08571450143 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.331245244892324, 16.791717294353809] Edc= [14.843999952817372, 14.843999952817372] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70885694 -13.73720547] Edc= [ 14.84383854 14.84383854] ncorr= 4.01465368082 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 9 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.33027627243658, 16.790839282267651] Edc= [14.843999952816928, 14.843999952816928] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:18.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08571450143 Looking for the chemical potential. Starting from old_mu= 8.08571450143 EF= 8.08571450143 Charge 0 = 126.999996387 EF= 8.18571450143 Charge 0 = 127.319733422 (mu,dens)= 8.18571450143 0.319733422269 (mu0,mu1), (dens0,dens1) 8.08571450143 8.18571450143 -3.61325778897e-06 0.319733422269 EF= 8.08571450143 Charge 0 = 126.999996387 EF= 8.18571450143 Charge 0 = 127.319733422 EF= 8.0857156315 Charge 0 = 127.000000324 EF= 8.08571553852 Charge 0 = 127.0 EF= 8.08571553851 Charge 0 = 127.0 EF= 8.08571553851 Charge 0 = 127.0 New chemical potential found at 1.03708059207e-06 -> Chemical potential becomes 8.08571553851 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.33027627243658, 16.790839282267651] Edc= [14.843999952816928, 14.843999952816928] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:28.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70899591 -13.73734137] Edc= [ 14.84388696 14.84388696] ncorr= 4.01445753026 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 10 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.329462930830539, 16.790103796768605] Edc= [14.843999952816544, 14.843999952816544] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:13.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08571553851 Looking for the chemical potential. Starting from old_mu= 8.08571553851 EF= 8.08571553851 Charge 0 = 126.999987958 EF= 8.18571553851 Charge 0 = 127.319604885 (mu,dens)= 8.18571553851 0.319604884973 (mu0,mu1), (dens0,dens1) 8.08571553851 8.18571553851 -1.20421788807e-05 0.319604884973 EF= 8.08571553851 Charge 0 = 126.999987958 EF= 8.18571553851 Charge 0 = 127.319604885 EF= 8.0857193062 Charge 0 = 127.00000112 EF= 8.08571898573 Charge 0 = 127.0 EF= 8.08571898567 Charge 0 = 127.0 EF= 8.08571898567 Charge 0 = 127.0 New chemical potential found at 3.44716164768e-06 -> Chemical potential becomes 8.08571898567 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.329462930830539, 16.790103796768605] Edc= [14.843999952816544, 14.843999952816544] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.7090943 -13.73743762] Edc= [ 14.84392086 14.84392086] ncorr= 4.01435722437 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 11 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.329046705049045, 16.789727919431439] Edc= [14.843999952816345, 14.843999952816345] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08571898567 Looking for the chemical potential. Starting from old_mu= 8.08571898567 EF= 8.08571898567 Charge 0 = 126.99999886 EF= 8.18571898567 Charge 0 = 127.319553443 (mu,dens)= 8.18571898567 0.3195534432 (mu0,mu1), (dens0,dens1) 8.08571898567 8.18571898567 -1.14021813147e-06 0.3195534432 EF= 8.08571898567 Charge 0 = 126.99999886 EF= 8.18571898567 Charge 0 = 127.319553443 EF= 8.08571934248 Charge 0 = 127.000000108 EF= 8.08571931157 Charge 0 = 127.0 EF= 8.08571931157 Charge 0 = 127.0 New chemical potential found at 3.25903151577e-07 -> Chemical potential becomes 8.08571931157 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.329046705049045, 16.789727919431439] Edc= [14.843999952816345, 14.843999952816345] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70916329 -13.73750514] Edc= [ 14.84394459 14.84394459] ncorr= 4.0142570455 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 12 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328631462479075, 16.789352175881081] Edc= [14.843999952816146, 14.843999952816146] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:13.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+835minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08571931157 Looking for the chemical potential. Starting from old_mu= 8.08571931157 EF= 8.08571931157 Charge 0 = 126.999991418 EF= 8.18571931157 Charge 0 = 127.319481054 (mu,dens)= 8.18571931157 0.319481053915 (mu0,mu1), (dens0,dens1) 8.08571931157 8.18571931157 -8.58210215426e-06 0.319481053915 EF= 8.08571931157 Charge 0 = 126.999991418 EF= 8.18571931157 Charge 0 = 127.319481054 EF= 8.08572199776 Charge 0 = 127.00000083 EF= 8.08572176095 Charge 0 = 127.0 EF= 8.08572176092 Charge 0 = 127.0 EF= 8.08572176092 Charge 0 = 127.0 New chemical potential found at 2.44935271532e-06 -> Chemical potential becomes 8.08572176092 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328631462479075, 16.789352175881081] Edc= [14.843999952816146, 14.843999952816146] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:25.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+835minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70921236 -13.73755319] Edc= [ 14.8439612 14.8439612] ncorr= 4.01422783284 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 13 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328509057427105, 16.789243595917014] Edc= [14.843999952816086, 14.843999952816088] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08572176092 Looking for the chemical potential. Starting from old_mu= 8.08572176092 EF= 8.08572176092 Charge 0 = 127.00000322 EF= 7.98572176092 Charge 0 = 126.662057044 (mu,dens)= 7.98572176092 -0.337942956414 (mu0,mu1), (dens0,dens1) 8.08572176092 7.98572176092 3.22040297362e-06 -0.337942956414 EF= 8.08572176092 Charge 0 = 127.00000322 EF= 7.98572176092 Charge 0 = 126.662057044 EF= 8.08572080799 Charge 0 = 126.99999988 EF= 8.08572084234 Charge 0 = 127.0 EF= 8.08572084234 Charge 0 = 127.0 EF= 8.08572084234 Charge 0 = 127.0 New chemical potential found at -9.18580568054e-07 -> Chemical potential becomes 8.08572084234 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328509057427105, 16.789243595917014] Edc= [14.843999952816086, 14.843999952816088] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70924644 -13.73758656] Edc= [ 14.84397282 14.84397282] ncorr= 4.0141824777 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 14 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328321304807611, 16.789073297479561] Edc= [14.843999952815997, 14.843999952815995] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08572084234 Looking for the chemical potential. Starting from old_mu= 8.08572084234 EF= 8.08572084234 Charge 0 = 126.999996282 EF= 8.18572084234 Charge 0 = 127.319437505 (mu,dens)= 8.18572084234 0.31943750487 (mu0,mu1), (dens0,dens1) 8.08572084234 8.18572084234 -3.71759804807e-06 0.31943750487 EF= 8.08572084234 Charge 0 = 126.999996282 EF= 8.18572084234 Charge 0 = 127.319437505 EF= 8.08572200612 Charge 0 = 127.000000366 EF= 8.0857219019 Charge 0 = 127.0 EF= 8.0857219019 Charge 0 = 127.0 New chemical potential found at 1.05955821184e-06 -> Chemical potential becomes 8.0857219019 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328321304807611, 16.789073297479561] Edc= [14.843999952815997, 14.843999952815995] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:27.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70927063 -13.73761026] Edc= [ 14.84398096 14.84398096] ncorr= 4.01413815076 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 15 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328137846389581, 16.788906831270559] Edc= [14.843999952815919, 14.843999952815919] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.0857219019 Looking for the chemical potential. Starting from old_mu= 8.0857219019 EF= 8.0857219019 Charge 0 = 126.999993748 EF= 8.1857219019 Charge 0 = 127.319404027 (mu,dens)= 8.1857219019 0.319404027029 (mu0,mu1), (dens0,dens1) 8.0857219019 8.1857219019 -6.25153769818e-06 0.319404027029 EF= 8.0857219019 Charge 0 = 126.999993748 EF= 8.1857219019 Charge 0 = 127.319404027 EF= 8.08572385911 Charge 0 = 127.00000062 EF= 8.0857236826 Charge 0 = 127.0 EF= 8.08572368259 Charge 0 = 127.0 EF= 8.08572368259 Charge 0 = 127.0 New chemical potential found at 1.78068769863e-06 -> Chemical potential becomes 8.08572368259 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.328137846389581, 16.788906831270559] Edc= [14.843999952815919, 14.843999952815919] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70928811 -13.7376274 ] Edc= [ 14.84398666 14.84398666] ncorr= 4.01410083207 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 16 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.32798319751185, 16.788766830971532] Edc= [14.843999952815844, 14.843999952815846] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+833minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08572368259 Looking for the chemical potential. Starting from old_mu= 8.08572368259 EF= 8.08572368259 Charge 0 = 126.999993226 EF= 8.18572368259 Charge 0 = 127.319376947 (mu,dens)= 8.18572368259 0.319376946785 (mu0,mu1), (dens0,dens1) 8.08572368259 8.18572368259 -6.7744593224e-06 0.319376946785 EF= 8.08572368259 Charge 0 = 126.999993226 EF= 8.18572368259 Charge 0 = 127.319376947 EF= 8.08572580369 Charge 0 = 127.000000675 EF= 8.08572561139 Charge 0 = 127.0 EF= 8.08572561137 Charge 0 = 127.0 New chemical potential found at 1.92877769756e-06 -> Chemical potential becomes 8.08572561137 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.32798319751185, 16.788766830971532] Edc= [14.843999952815844, 14.843999952815846] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+835minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70930094 -13.73764 ] Edc= [ 14.84399065 14.84399065] ncorr= 4.01407162281 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 17 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.32786198322183, 16.788657381158657] Edc= [14.843999952815784, 14.843999952815782] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:13.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+836minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08572561137 Looking for the chemical potential. Starting from old_mu= 8.08572561137 EF= 8.08572561137 Charge 0 = 126.999993626 EF= 8.18572561137 Charge 0 = 127.319356073 (mu,dens)= 8.18572561137 0.319356072786 (mu0,mu1), (dens0,dens1) 8.08572561137 8.18572561137 -6.37414427729e-06 0.319356072786 EF= 8.08572561137 Charge 0 = 126.999993626 EF= 8.18572561137 Charge 0 = 127.319356073 EF= 8.08572760727 Charge 0 = 127.000000638 EF= 8.08572742561 Charge 0 = 127.0 EF= 8.08572742559 Charge 0 = 127.0 New chemical potential found at 1.81421747669e-06 -> Chemical potential becomes 8.08572742559 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.32786198322183, 16.788657381158657] Edc= [14.843999952815784, 14.843999952815782] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:24.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70931048 -13.73764938] Edc= [ 14.84399344 14.84399344] ncorr= 4.01404970507 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 18 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.327770913039693, 16.788575339414837] Edc= [14.843999952815745, 14.843999952815746] ..... Going over all correlated blocks icix= 1 cols= [1, 2] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.00system 0:13.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+834minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/pezzoli/dmft_w2k/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines Found ncg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= ncg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 127.0 opening ncg.scf2 Ef= 8.08273340486 Found DMFT-mu= 8.08572742559 Looking for the chemical potential. Starting from old_mu= 8.08572742559 EF= 8.08572742559 Charge 0 = 126.999994399 EF= 8.18572742559 Charge 0 = 127.319340398 (mu,dens)= 8.18572742559 0.319340398395 (mu0,mu1), (dens0,dens1) 8.08572742559 8.18572742559 -5.60132208705e-06 0.319340398395 EF= 8.08572742559 Charge 0 = 126.999994399 EF= 8.18572742559 Charge 0 = 127.319340398 EF= 8.08572917959 Charge 0 = 127.000000563 EF= 8.08572901949 Charge 0 = 127.0 EF= 8.08572901948 Charge 0 = 127.0 EF= 8.08572901948 Charge 0 = 127.0 New chemical potential found at 1.59388799226e-06 -> Chemical potential becomes 8.08572901948 /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.327770913039693, 16.788575339414837] Edc= [14.843999952815745, 14.843999952815746] ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.01system 0:24.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+24outputs (0major+835minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.3 case=ncg, indlt=ncg.dlt?, outdlt=imp.?/Delta.imp, inE=ncg.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: ncg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.3 Mixing impurity levels with mix= 0.3 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-14.70931764 -13.73765643] Edc= [ 14.84399539 14.84399539] ncorr= 4.01403369755 /home/pezzoli/dmft_w2k/bin/sgather.py case=ncg, 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 # 19 done --------- ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Whether to subtract lorentz from diverging spectral functions and tr'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '#How far from zero to search fro Lorentz'], 'nc': [[3, 4, 5], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [4.0, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[4], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-6.0, 6.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [8.0, '#A parameter to determin lambda0'], 'U': [4.5, '#Coulomb repulsion (F0)'], 'T': [0.0051999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} Averaging over the following self-energies ['sig.inp.1.20'] saverage.py -o sig.inp sig.inp.1.20 files to average over: ['sig.inp.1.20'] output: sig.inp s_oo= [14.327704330830102, 16.788515472672081] Edc= [14.843999952815709, 14.843999952815709] /home/pezzoli/dmft_w2k/bin/ssplit.py case=ncg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [14.327704330830102, 16.788515472672081] Edc= [14.843999952815709, 14.843999952815709] ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port 23339 -np 12 -machinefile /tmp/48339.1.wp08/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/pezzoli/wien2k/x -f ncg lcore mixer: /home/pezzoli/wien2k/x -f ncg mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/pezzoli/wien2k/x -f ncg lapw0 lapw1: /home/pezzoli/wien2k/x -f ncg lapw1 lapwso: /home/pezzoli/wien2k/x -f ncg lapwso