********------ 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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 = 0.4 ********------ 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= Pu1 Znuc= 94.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- 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= 2.46 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= 2.18 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, 0.312] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 8 *** Equivalent atoms *** iatnr= -4 pos= [0.0, 0.5, 0.312] iatnr= -4 pos= [0.5, 0.0, 0.68799999999999994] iatnr= -4 pos= [0.0, 0.5, 0.68799999999999994] --------- Information about the current type ------------- aname= Ga2 Znuc= 31.0 Rmt= 2.18 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [94.0, 27.0, 31.0, 31.0, 31.0, 31.0, 31.0] Znucs= {1: 94} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.738685477004637, 21.711273738876677] Edc= [20.074799938205583, 20.074799938205583] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:02.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2400inputs+40outputs (9major+823minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Looking for the chemical potential. Starting from old_mu= 8.40750127122 EF= 8.40750127122 Charge 0 = 138.07818632 EF= 8.30750127122 Charge 0 = 137.756330728 (mu,dens)= 8.30750127122 -0.243669271899 (mu0,mu1), (dens0,dens1) 8.40750127122 8.30750127122 0.0781863195841 -0.243669271899 EF= 8.40750127122 Charge 0 = 138.07818632 EF= 8.30750127122 Charge 0 = 137.756330728 EF= 8.38320891103 Charge 0 = 138.014212625 EF= 8.37810947094 Charge 0 = 137.995230462 EF= 8.37939077768 Charge 0 = 137.998685182 EF= 8.37983713237 Charge 0 = 138.000082007 EF= 8.37981092706 Charge 0 = 137.999997819 EF= 8.37981160599 Charge 0 = 137.999999996 EF= 8.37981160734 Charge 0 = 138.0 EF= 8.37981160734 Charge 0 = 138.0 New chemical potential found at -0.0276896638828 -> Chemical potential becomes 8.37981160734 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.738685477004637, 21.711273738876677] Edc= [20.074799938205583, 20.074799938205583] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:01.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.07135077 -18.98356469] Edc= [ 20.07479994 20.07479994] ncorr= 5.2229895916 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.952752786198445, 21.972907967135761] Edc= [20.074799938180533, 20.074799938180533] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.37981160734 Looking for the chemical potential. Starting from old_mu= 8.37981160734 EF= 8.37981160734 Charge 0 = 138.060579702 EF= 8.27981160734 Charge 0 = 137.731703226 (mu,dens)= 8.27981160734 -0.268296774291 (mu0,mu1), (dens0,dens1) 8.37981160734 8.27981160734 0.0605797017404 -0.268296774291 EF= 8.37981160734 Charge 0 = 138.060579702 EF= 8.27981160734 Charge 0 = 137.731703226 EF= 8.36139140822 Charge 0 = 137.931094114 EF= 8.37119373575 Charge 0 = 138.107648236 EF= 8.36521707966 Charge 0 = 137.990320421 EF= 8.36579074079 Charge 0 = 138.000699543 EF= 8.36575207656 Charge 0 = 138.00006683 EF= 8.36574802065 Charge 0 = 137.999999245 EF= 8.36574806598 Charge 0 = 138.000000001 EF= 8.36574806591 Charge 0 = 138.0 EF= 8.36574806591 Charge 0 = 138.0 New chemical potential found at -0.0140635414321 -> Chemical potential becomes 8.36574806591 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.952752786198445, 21.972907967135761] Edc= [20.074799938180533, 20.074799938180533] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:02.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+830minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.06570646 -18.97790988] Edc= [ 20.07479994 20.07479994] ncorr= 5.21921292286 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.939254967652619, 21.956864612753026] Edc= [20.074799938181254, 20.074799938181254] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36574806591 Looking for the chemical potential. Starting from old_mu= 8.36574806591 EF= 8.36574806591 Charge 0 = 138.039019456 EF= 8.26574806591 Charge 0 = 137.668690908 (mu,dens)= 8.26574806591 -0.331309091957 (mu0,mu1), (dens0,dens1) 8.36574806591 8.26574806591 0.0390194562376 -0.331309091957 EF= 8.36574806591 Charge 0 = 138.039019456 EF= 8.26574806591 Charge 0 = 137.668690908 EF= 8.35521162295 Charge 0 = 137.929967733 EF= 8.36197805418 Charge 0 = 137.967361112 EF= 8.36369521625 Charge 0 = 137.979583407 EF= 8.36472164108 Charge 0 = 137.998723321 EF= 8.36477775869 Charge 0 = 138.000495987 EF= 8.36476205715 Charge 0 = 137.999994322 EF= 8.36476223485 Charge 0 = 137.999999976 EF= 8.36476223562 Charge 0 = 138.0 EF= 8.36476223562 Charge 0 = 138.0 New chemical potential found at -0.000985830291027 -> Chemical potential becomes 8.36476223562 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.939254967652619, 21.956864612753026] Edc= [20.074799938181254, 20.074799938181254] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.06192672 -18.97412448] Edc= [ 20.07479994 20.07479994] ncorr= 5.21602056708 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.927799762367322, 21.943337717069308] Edc= [20.074799938181709, 20.074799938181709] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:37.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36476223562 Looking for the chemical potential. Starting from old_mu= 8.36476223562 EF= 8.36476223562 Charge 0 = 138.025082066 EF= 8.26476223562 Charge 0 = 137.657785973 (mu,dens)= 8.26476223562 -0.342214027138 (mu0,mu1), (dens0,dens1) 8.36476223562 8.26476223562 0.0250820662407 -0.342214027138 EF= 8.36476223562 Charge 0 = 138.025082066 EF= 8.26476223562 Charge 0 = 137.657785973 EF= 8.35793339461 Charge 0 = 137.919657921 EF= 8.36313754669 Charge 0 = 137.964583257 EF= 8.36408865946 Charge 0 = 137.998942556 EF= 8.36411590821 Charge 0 = 137.99997854 EF= 8.36411647217 Charge 0 = 138.000000046 EF= 8.36411647096 Charge 0 = 138.0 EF= 8.36411647096 Charge 0 = 138.0 New chemical potential found at -0.000645764658152 -> Chemical potential becomes 8.36411647096 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.927799762367322, 21.943337717069308] Edc= [20.074799938181709, 20.074799938181709] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+56outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05940155 -18.97159646] Edc= [ 20.07479994 20.07479994] ncorr= 5.22028144079 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.943221629024016, 21.961292869506956] Edc= [20.074799938181567, 20.074799938181567] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.02user 0.02system 0:37.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36411647096 Looking for the chemical potential. Starting from old_mu= 8.36411647096 EF= 8.36411647096 Charge 0 = 137.950331162 EF= 8.46411647096 Charge 0 = 138.239223756 (mu,dens)= 8.46411647096 0.2392237558 (mu0,mu1), (dens0,dens1) 8.36411647096 8.46411647096 -0.0496688379775 0.2392237558 EF= 8.36411647096 Charge 0 = 137.950331162 EF= 8.46411647096 Charge 0 = 138.239223756 EF= 8.38130930977 Charge 0 = 138.096307465 EF= 8.3699663816 Charge 0 = 138.019721051 EF= 8.36830379954 Charge 0 = 137.96545811 EF= 8.36936214113 Charge 0 = 138.0012218 EF= 8.36932359689 Charge 0 = 137.99986055 EF= 8.36932754546 Charge 0 = 138.00000123 EF= 8.36932751093 Charge 0 = 138.000000001 EF= 8.3693275109 Charge 0 = 138.0 EF= 8.3693275109 Charge 0 = 138.0 New chemical potential found at 0.00521103993706 -> Chemical potential becomes 8.3693275109 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.943221629024016, 21.961292869506956] Edc= [20.074799938181567, 20.074799938181567] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05996955 -18.97216203] Edc= [ 20.07479994 20.07479994] ncorr= 5.21641931434 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.929273528893315, 21.944995121970592] Edc= [20.074799938181801, 20.074799938181801] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.3693275109 Looking for the chemical potential. Starting from old_mu= 8.3693275109 EF= 8.3693275109 Charge 0 = 138.11023528 EF= 8.2693275109 Charge 0 = 137.692243494 (mu,dens)= 8.2693275109 -0.307756506086 (mu0,mu1), (dens0,dens1) 8.3693275109 8.2693275109 0.110235279772 -0.307756506086 EF= 8.3693275109 Charge 0 = 138.11023528 EF= 8.2693275109 Charge 0 = 137.692243494 EF= 8.34295491615 Charge 0 = 137.885293934 EF= 8.35640329571 Charge 0 = 137.905809096 EF= 8.36235822521 Charge 0 = 137.938824254 EF= 8.36584286806 Charge 0 = 138.063169554 EF= 8.36407260948 Charge 0 = 137.994197295 EF= 8.36423715031 Charge 0 = 138.001763035 EF= 8.36419880756 Charge 0 = 137.999976586 EF= 8.36419931011 Charge 0 = 137.999999927 EF= 8.36419931169 Charge 0 = 138.0 EF= 8.36419931169 Charge 0 = 138.0 New chemical potential found at -0.00512819921111 -> Chemical potential becomes 8.36419931169 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.929273528893315, 21.944995121970592] Edc= [20.074799938181801, 20.074799938181801] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:01.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+832minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05826027 -18.97045194] Edc= [ 20.07479994 20.07479994] ncorr= 5.21863545753 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.937330225173213, 21.954307193045715] Edc= [20.074799938181854, 20.074799938181854] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+830minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36419931169 Looking for the chemical potential. Starting from old_mu= 8.36419931169 EF= 8.36419931169 Charge 0 = 137.939566089 EF= 8.46419931169 Charge 0 = 138.258430014 (mu,dens)= 8.46419931169 0.258430014134 (mu0,mu1), (dens0,dens1) 8.36419931169 8.46419931169 -0.060433910659 0.258430014134 EF= 8.36419931169 Charge 0 = 137.939566089 EF= 8.46419931169 Charge 0 = 138.258430014 EF= 8.38315219596 Charge 0 = 138.106515024 EF= 8.37106007373 Charge 0 = 138.023104008 EF= 8.36916259888 Charge 0 = 137.993802517 EF= 8.36956392891 Charge 0 = 137.999383712 EF= 8.36960709328 Charge 0 = 138.000051704 EF= 8.36960375225 Charge 0 = 137.999999301 EF= 8.36960379683 Charge 0 = 137.999999999 EF= 8.36960379688 Charge 0 = 138.0 EF= 8.36960379688 Charge 0 = 138.0 New chemical potential found at 0.00540448519131 -> Chemical potential becomes 8.36960379688 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.937330225173213, 21.954307193045715] Edc= [20.074799938181854, 20.074799938181854] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.02system 1:03.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+832minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.0593958 -18.97158663] Edc= [ 20.07479994 20.07479994] ncorr= 5.21803781323 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.93519399744098, 21.95176857360584] Edc= [20.074799938181972, 20.074799938181972] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:37.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36960379688 Looking for the chemical potential. Starting from old_mu= 8.36960379688 EF= 8.36960379688 Charge 0 = 138.104700405 EF= 8.26960379688 Charge 0 = 137.665950235 (mu,dens)= 8.26960379688 -0.334049765047 (mu0,mu1), (dens0,dens1) 8.36960379688 8.26960379688 0.104700404748 -0.334049765047 EF= 8.36960379688 Charge 0 = 138.104700405 EF= 8.26960379688 Charge 0 = 137.665950235 EF= 8.345740466 Charge 0 = 137.900892612 EF= 8.35734469547 Charge 0 = 137.920736248 EF= 8.36347424618 Charge 0 = 137.938907529 EF= 8.36653902153 Charge 0 = 138.028506138 EF= 8.36556395159 Charge 0 = 137.997974821 EF= 8.36562862914 Charge 0 = 138.000389517 EF= 8.36561819594 Charge 0 = 138.000004578 EF= 8.36561807215 Charge 0 = 138.0 EF= 8.36561807216 Charge 0 = 138.0 EF= 8.36561807215 Charge 0 = 138.0 New chemical potential found at -0.00398572472409 -> Chemical potential becomes 8.36561807216 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.93519399744098, 21.95176857360584] Edc= [20.074799938181972, 20.074799938181972] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.02system 1:03.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05848302 -18.97067343] Edc= [ 20.07479994 20.07479994] ncorr= 5.20693742794 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.89504536571582, 21.904970796512803] Edc= [20.074799938182434, 20.074799938182434] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36561807216 Looking for the chemical potential. Starting from old_mu= 8.36561807216 EF= 8.36561807216 Charge 0 = 138.026541426 EF= 8.26561807216 Charge 0 = 137.690419054 (mu,dens)= 8.26561807216 -0.309580946267 (mu0,mu1), (dens0,dens1) 8.36561807216 8.26561807216 0.0265414264495 -0.309580946267 EF= 8.36561807216 Charge 0 = 138.026541426 EF= 8.26561807216 Charge 0 = 137.690419054 EF= 8.35772171399 Charge 0 = 137.901959974 EF= 8.36393579437 Charge 0 = 137.994995714 EF= 8.36420266421 Charge 0 = 138.002071422 EF= 8.36412453774 Charge 0 = 137.999864745 EF= 8.3641293264 Charge 0 = 137.999996871 EF= 8.36412943964 Charge 0 = 138.0 EF= 8.36412943962 Charge 0 = 138.0 EF= 8.36412943962 Charge 0 = 138.0 New chemical potential found at -0.00148863253928 -> Chemical potential becomes 8.36412943962 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.89504536571582, 21.904970796512803] Edc= [20.074799938182434, 20.074799938182434] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.01user 0.01system 1:03.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05734334 -18.96953537] Edc= [ 20.07479994 20.07479994] ncorr= 5.21836145553 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.936346370819432, 21.95314665430331] Edc= [20.074799938181894, 20.074799938181894] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36412943962 Looking for the chemical potential. Starting from old_mu= 8.36412943962 EF= 8.36412943962 Charge 0 = 137.957682808 EF= 8.46412943962 Charge 0 = 138.250507936 (mu,dens)= 8.46412943962 0.25050793609 (mu0,mu1), (dens0,dens1) 8.36412943962 8.46412943962 -0.0423171915179 0.25050793609 EF= 8.36412943962 Charge 0 = 137.957682808 EF= 8.46412943962 Charge 0 = 138.250507936 EF= 8.37858079216 Charge 0 = 138.122944907 EF= 8.36782986856 Charge 0 = 137.935951321 EF= 8.37320533036 Charge 0 = 137.998729608 EF= 8.37329568094 Charge 0 = 138.00063811 EF= 8.37326547213 Charge 0 = 137.999987394 EF= 8.37326605736 Charge 0 = 137.999999877 EF= 8.37326606314 Charge 0 = 138.0 EF= 8.37326606314 Charge 0 = 138.0 New chemical potential found at 0.00913662352151 -> Chemical potential becomes 8.37326606314 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.936346370819432, 21.95314665430331] Edc= [20.074799938181894, 20.074799938181894] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:04.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.06031064 -18.97250173] Edc= [ 20.07479994 20.07479994] ncorr= 5.21805139961 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.935254997699001, 21.951816949809398] Edc= [20.074799938182011, 20.074799938182011] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.02system 0:38.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.37326606314 Looking for the chemical potential. Starting from old_mu= 8.37326606314 EF= 8.37326606314 Charge 0 = 138.037417561 EF= 8.27326606314 Charge 0 = 137.636381138 (mu,dens)= 8.27326606314 -0.363618861705 (mu0,mu1), (dens0,dens1) 8.37326606314 8.27326606314 0.0374175614197 -0.363618861705 EF= 8.37326606314 Charge 0 = 138.037417561 EF= 8.27326606314 Charge 0 = 137.636381138 EF= 8.36393584791 Charge 0 = 137.935342332 EF= 8.36984590035 Charge 0 = 137.984948925 EF= 8.37082700316 Charge 0 = 137.987482155 EF= 8.37204653315 Charge 0 = 138.003116301 EF= 8.3718034484 Charge 0 = 137.996257687 EF= 8.37193608442 Charge 0 = 137.999824437 EF= 8.37194197491 Charge 0 = 137.999994206 EF= 8.37194217555 Charge 0 = 138.000000003 EF= 8.37194217544 Charge 0 = 138.0 EF= 8.37194217544 Charge 0 = 138.0 New chemical potential found at -0.00132388770463 -> Chemical potential becomes 8.37194217544 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.935254997699001, 21.951816949809398] Edc= [20.074799938182011, 20.074799938182011] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.06156157 -18.97375213] Edc= [ 20.07479994 20.07479994] ncorr= 5.21235767723 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.914711341929614, 21.927775621529317] Edc= [20.074799938182426, 20.074799938182426] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:37.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.37194217544 Looking for the chemical potential. Starting from old_mu= 8.37194217544 EF= 8.37194217544 Charge 0 = 138.047038521 EF= 8.27194217544 Charge 0 = 137.728070643 (mu,dens)= 8.27194217544 -0.271929356613 (mu0,mu1), (dens0,dens1) 8.37194217544 8.27194217544 0.0470385211462 -0.271929356613 EF= 8.37194217544 Charge 0 = 138.047038521 EF= 8.27194217544 Charge 0 = 137.728070643 EF= 8.35719507254 Charge 0 = 137.917924349 EF= 8.36656955136 Charge 0 = 138.066653485 EF= 8.36188231195 Charge 0 = 138.019556404 EF= 8.36040404181 Charge 0 = 137.950649436 EF= 8.36146276588 Charge 0 = 138.002462557 EF= 8.36140519822 Charge 0 = 137.999784761 EF= 8.36140982546 Charge 0 = 138.000003067 EF= 8.36140976046 Charge 0 = 138.000000004 EF= 8.36140976038 Charge 0 = 138.0 New chemical potential found at -0.0105324150598 -> Chemical potential becomes 8.36140976038 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.914711341929614, 21.927775621529317] Edc= [20.074799938182426, 20.074799938182426] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.01user 0.00system 1:03.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+830minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05810091 -18.97029213] Edc= [ 20.07479994 20.07479994] ncorr= 5.21094191853 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.909548051164972, 21.921838981934691] Edc= [20.074799938182338, 20.074799938182338] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36140976038 Looking for the chemical potential. Starting from old_mu= 8.36140976038 EF= 8.36140976038 Charge 0 = 137.995737976 EF= 8.46140976038 Charge 0 = 138.302702196 (mu,dens)= 8.46140976038 0.302702196241 (mu0,mu1), (dens0,dens1) 8.36140976038 8.46140976038 -0.00426202364611 0.302702196241 EF= 8.36140976038 Charge 0 = 137.995737976 EF= 8.46140976038 Charge 0 = 138.302702196 EF= 8.36279820352 Charge 0 = 138.02592913 EF= 8.36160576407 Charge 0 = 138.002948839 EF= 8.36152560954 Charge 0 = 138.000093906 EF= 8.3615230299 Charge 0 = 137.999999835 EF= 8.36152303443 Charge 0 = 138.0 EF= 8.36152303443 Charge 0 = 138.0 EF= 8.36152303443 Charge 0 = 138.0 New chemical potential found at 0.000113274048376 -> Chemical potential becomes 8.36152303443 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.909548051164972, 21.921838981934691] Edc= [20.074799938182338, 20.074799938182338] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05607027 -18.96826211] Edc= [ 20.07479994 20.07479994] ncorr= 5.21766126526 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.933794587202328, 21.950209214773743] Edc= [20.074799938181854, 20.074799938181854] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36152303443 Looking for the chemical potential. Starting from old_mu= 8.36152303443 EF= 8.36152303443 Charge 0 = 137.928773258 EF= 8.46152303443 Charge 0 = 138.244390519 (mu,dens)= 8.46152303443 0.244390519286 (mu0,mu1), (dens0,dens1) 8.36152303443 8.46152303443 -0.0712267417247 0.244390519286 EF= 8.36152303443 Charge 0 = 137.928773258 EF= 8.46152303443 Charge 0 = 138.244390519 EF= 8.38409047624 Charge 0 = 138.131792891 EF= 8.36944052166 Charge 0 = 138.017029177 EF= 8.36791282478 Charge 0 = 137.992421567 EF= 8.36838331128 Charge 0 = 137.997526949 EF= 8.3685823151 Charge 0 = 138.000232242 EF= 8.36856523117 Charge 0 = 137.999968596 EF= 8.36856726613 Charge 0 = 137.999999659 EF= 8.36856728847 Charge 0 = 138.0 EF= 8.36856728847 Charge 0 = 138.0 New chemical potential found at 0.00704425403675 -> Chemical potential becomes 8.36856728847 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.933794587202328, 21.950209214773743] Edc= [20.074799938181854, 20.074799938181854] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.01user 0.01system 1:03.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+830minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05766751 -18.96985859] Edc= [ 20.07479994 20.07479994] ncorr= 5.20922145928 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.903274610667093, 21.914623822427274] Edc= [20.074799938182228, 20.074799938182228] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.02system 0:38.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36856728847 Looking for the chemical potential. Starting from old_mu= 8.36856728847 EF= 8.36856728847 Charge 0 = 138.032810715 EF= 8.26856728847 Charge 0 = 137.714239534 (mu,dens)= 8.26856728847 -0.285760466065 (mu0,mu1), (dens0,dens1) 8.36856728847 8.26856728847 0.0328107147092 -0.285760466065 EF= 8.36856728847 Charge 0 = 138.032810715 EF= 8.26856728847 Charge 0 = 137.714239534 EF= 8.35826795297 Charge 0 = 137.905302278 EF= 8.36591704377 Charge 0 = 138.032140803 EF= 8.36209249837 Charge 0 = 138.006398764 EF= 8.36132138212 Charge 0 = 137.997259754 EF= 8.36155259407 Charge 0 = 138.001891068 EF= 8.36145818512 Charge 0 = 138.00026161 EF= 8.36144434871 Charge 0 = 137.999992385 EF= 8.36144474005 Charge 0 = 138.000000108 EF= 8.36144473459 Charge 0 = 138.0 EF= 8.36144473459 Charge 0 = 138.0 EF= 8.36144473459 Charge 0 = 138.0 New chemical potential found at -0.00712255388321 -> Chemical potential becomes 8.36144473459 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.903274610667093, 21.914623822427274] Edc= [20.074799938182228, 20.074799938182228] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.01user 0.00system 1:03.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+56outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05577944 -18.96797149] Edc= [ 20.07479994 20.07479994] ncorr= 5.21634706622 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.929016681924498, 21.944687183328529] Edc= [20.074799938181823, 20.074799938181823] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36144473459 Looking for the chemical potential. Starting from old_mu= 8.36144473459 EF= 8.36144473459 Charge 0 = 137.980645538 EF= 8.46144473459 Charge 0 = 138.33175154 (mu,dens)= 8.46144473459 0.331751540049 (mu0,mu1), (dens0,dens1) 8.36144473459 8.46144473459 -0.0193544615601 0.331751540049 EF= 8.36144473459 Charge 0 = 137.980645538 EF= 8.46144473459 Charge 0 = 138.33175154 EF= 8.36695716146 Charge 0 = 137.930227795 EF= 8.41420094802 Charge 0 = 138.108500174 EF= 8.38544742445 Charge 0 = 138.137212359 EF= 8.37319002442 Charge 0 = 137.989969325 EF= 8.37416523825 Charge 0 = 138.006219349 EF= 8.37379199601 Charge 0 = 137.998534097 EF= 8.37386318911 Charge 0 = 137.999736527 EF= 8.37387815477 Charge 0 = 138.000002484 EF= 8.37387801502 Charge 0 = 137.999999977 EF= 8.37387801632 Charge 0 = 138.0 EF= 8.37387801632 Charge 0 = 138.0 New chemical potential found at 0.0124332817277 -> Chemical potential becomes 8.37387801632 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.929016681924498, 21.944687183328529] Edc= [20.074799938181823, 20.074799938181823] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.01user 0.00system 1:02.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05961771 -18.97180914] Edc= [ 20.07479994 20.07479994] ncorr= 5.21797512171 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.934952485649656, 21.951515340722967] Edc= [20.074799938181915, 20.074799938181915] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.37387801632 Looking for the chemical potential. Starting from old_mu= 8.37387801632 EF= 8.37387801632 Charge 0 = 138.026136081 EF= 8.27387801632 Charge 0 = 137.630412441 (mu,dens)= 8.27387801632 -0.369587559268 (mu0,mu1), (dens0,dens1) 8.37387801632 8.27387801632 0.0261360810177 -0.369587559268 EF= 8.37387801632 Charge 0 = 138.026136081 EF= 8.27387801632 Charge 0 = 137.630412441 EF= 8.36727338663 Charge 0 = 137.930757168 EF= 8.37206819138 Charge 0 = 137.984837942 EF= 8.37273264433 Charge 0 = 137.995580925 EF= 8.37296643473 Charge 0 = 138.000713688 EF= 8.37293392721 Charge 0 = 137.999994633 EF= 8.37293416985 Charge 0 = 137.999999986 EF= 8.37293417047 Charge 0 = 138.0 EF= 8.37293417047 Charge 0 = 138.0 New chemical potential found at -0.000943845845818 -> Chemical potential becomes 8.37293417047 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.934952485649656, 21.951515340722967] Edc= [20.074799938181915, 20.074799938181915] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.06154263 -18.97373341] Edc= [ 20.07479994 20.07479994] ncorr= 5.21795089337 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.934928368412894, 21.951365561178228] Edc= [20.074799938182149, 20.074799938182149] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.37293417047 Looking for the chemical potential. Starting from old_mu= 8.37293417047 EF= 8.37293417047 Charge 0 = 138.059210269 EF= 8.27293417047 Charge 0 = 137.643546874 (mu,dens)= 8.27293417047 -0.356453126304 (mu0,mu1), (dens0,dens1) 8.37293417047 8.27293417047 0.0592102686054 -0.356453126304 EF= 8.37293417047 Charge 0 = 138.059210269 EF= 8.27293417047 Charge 0 = 137.643546874 EF= 8.35868940672 Charge 0 = 137.964097816 EF= 8.36406639064 Charge 0 = 137.929632768 EF= 8.36888205015 Charge 0 = 137.987288354 EF= 8.36959823131 Charge 0 = 137.990300431 EF= 8.37157987262 Charge 0 = 138.0227984 EF= 8.37018968571 Charge 0 = 137.995134451 EF= 8.37068029399 Charge 0 = 137.999215243 EF= 8.37076331163 Charge 0 = 138.000411541 EF= 8.37073475254 Charge 0 = 137.999974432 EF= 8.37073642309 Charge 0 = 137.999999245 EF= 8.37073647383 Charge 0 = 138.0 EF= 8.37073647382 Charge 0 = 138.0 EF= 8.37073647382 Charge 0 = 138.0 New chemical potential found at -0.00219769664617 -> Chemical potential becomes 8.37073647382 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.934928368412894, 21.951365561178228] Edc= [20.074799938182149, 20.074799938182149] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 1:03.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.0618185 -18.97400891] Edc= [ 20.07479994 20.07479994] ncorr= 5.21881890693 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.938089060089109, 21.955009095501023] Edc= [20.074799938182192, 20.074799938182192] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:37.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+831minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.37073647382 Looking for the chemical potential. Starting from old_mu= 8.37073647382 EF= 8.37073647382 Charge 0 = 138.092999397 EF= 8.27073647382 Charge 0 = 137.660545371 (mu,dens)= 8.27073647382 -0.339454628984 (mu0,mu1), (dens0,dens1) 8.37073647382 8.27073647382 0.0929993965522 -0.339454628984 EF= 8.37073647382 Charge 0 = 138.092999397 EF= 8.27073647382 Charge 0 = 137.660545371 EF= 8.3492314372 Charge 0 = 137.951903688 EF= 8.35656201413 Charge 0 = 137.941711927 EF= 8.36364924397 Charge 0 = 137.944123201 EF= 8.3671928589 Charge 0 = 138.006597297 EF= 8.36681865134 Charge 0 = 137.995949866 EF= 8.36696099467 Charge 0 = 138.000378717 EF= 8.3669488227 Charge 0 = 138.000021586 EF= 8.36694809089 Charge 0 = 137.999999995 EF= 8.36694809107 Charge 0 = 138.0 EF= 8.36694809107 Charge 0 = 138.0 New chemical potential found at -0.00378838274657 -> Chemical potential becomes 8.36694809107 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.938089060089109, 21.955009095501023] Edc= [20.074799938182192, 20.074799938182192] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.04system 1:03.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+832minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.0604684 -18.97265844] Edc= [ 20.07479994 20.07479994] ncorr= 5.20850190399 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.900770626063025, 21.911516353189135] Edc= [20.074799938182604, 20.074799938182604] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0:38.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+32outputs (0major+832minor)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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines Found pcg.vectorso file, hence assuming so-coupling exists. Switching -so switch! case= pcg root= /home/pezzoli/dmft_w2k/bin cixs= [1] NOE= 138.0 opening pcg.scf2 Ef= 8.40750127122 Found DMFT-mu= 8.36694809107 Looking for the chemical potential. Starting from old_mu= 8.36694809107 EF= 8.36694809107 Charge 0 = 138.030837259 EF= 8.26694809107 Charge 0 = 137.69277239 (mu,dens)= 8.26694809107 -0.307227610361 (mu0,mu1), (dens0,dens1) 8.36694809107 8.26694809107 0.0308372585393 -0.307227610361 EF= 8.36694809107 Charge 0 = 138.030837259 EF= 8.26694809107 Charge 0 = 137.69277239 EF= 8.35782639243 Charge 0 = 137.90639557 EF= 8.36468768957 Charge 0 = 138.000246754 EF= 8.36466950429 Charge 0 = 138.00005688 EF= 8.36466405992 Charge 0 = 138.000001345 EF= 8.36466392808 Charge 0 = 138.000000008 EF= 8.36466392731 Charge 0 = 138.0 EF= 8.36466392731 Charge 0 = 138.0 New chemical potential found at -0.00228416376201 -> Chemical potential becomes 8.36466392731 /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.900770626063025, 21.911516353189135] Edc= [20.074799938182604, 20.074799938182604] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/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 0.02system 1:05.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+56outputs (0major+831minor)pagefaults 0swaps /home/pezzoli/dmft_w2k/bin/sjoin.py -m 0.4 case=pcg, indlt=pcg.dlt?, outdlt=imp.?/Delta.imp, inE=pcg.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: pcg.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] Mixing delta with mix= 0.4 Mixing impurity levels with mix= 0.4 shape1 (2,) shape2 (2,) UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-20.05874788 -18.97093943] Edc= [ 20.07479994 20.07479994] ncorr= 5.21730059967 /home/pezzoli/dmft_w2k/bin/sgather.py case=pcg, 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, 6], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [5.2000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[5], '#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': [0.0044000000000000003, '#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= [18.932560512445395, 21.948635889155451] Edc= [20.074799938182121, 20.074799938182121] /home/pezzoli/dmft_w2k/bin/ssplit.py case=pcg, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [18.932560512445395, 21.948635889155451] Edc= [20.074799938182121, 20.074799938182121] ..... 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 24626 -np 12 -machinefile /tmp/4626.1.wp02/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/pezzoli/wien2k/x -f pcg lcore mixer: /home/pezzoli/wien2k/x -f pcg mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/pezzoli/wien2k/x -f pcg lapw0 lapw1: /home/pezzoli/wien2k/x -f pcg lapw1 lapwso: /home/pezzoli/wien2k/x -f pcg lapwso