********------ parameter change ------*********** ntail = 800 ********------ parameter change ------*********** finish = 10 ********------ parameter change ------*********** recompute_mu = True ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** max_lda_iterations = 6 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [630, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [200000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} ********------ parameter change ------*********** kbroad = 0.02 ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 8.49054 8.49054 8.49054 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.1358, 0.1358, 0.1358] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 4 *** Equivalent atoms *** iatnr= -1 pos= [0.36420000000000002, 0.86419999999999997, 0.63580000000000003] iatnr= -1 pos= [0.63580000000000003, 0.36420000000000002, 0.86419999999999997] iatnr= -1 pos= [0.86419999999999997, 0.63580000000000003, 0.36420000000000002] --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.26 RotLoc= [[0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [-0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [0.0, -0.81649660000000002, 0.57735029999999998]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.84399999999999997, 0.84399999999999997, 0.84399999999999997] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 4 *** Equivalent atoms *** iatnr= -2 pos= [0.65600000000000003, 0.156, 0.34399999999999997] iatnr= -2 pos= [0.34399999999999997, 0.65600000000000003, 0.156] iatnr= -2 pos= [0.156, 0.34399999999999997, 0.65600000000000003] --------- Information about the current type ------------- aname= Si2 Znuc= 14.0 Rmt= 2.0 RotLoc= [[0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [-0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [0.0, -0.81649660000000002, 0.57735029999999998]] ----------------------------------------------------------- Z= [26.0, 26.0, 26.0, 26.0, 14.0, 14.0, 14.0, 14.0] Znucs= {1: 26, 2: 26, 3: 26, 4: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2, 3, 4]} --------- Preparing GF calculation --------- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [650, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.01user 0.02system 1:24.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+1810minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1093195747 Found DMFT-mu= 11.1093192765 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1093192765 EF= 11.1093192765 Charge 0 = 35.999930078 EF= 11.2093192765 Charge 0 = 36.4234848191 (mu,dens)= 11.2093192765 0.423484819119 (mu0,mu1), (dens0,dens1) 11.1093192765 11.2093192765 -6.99220023321e-05 0.423484819119 EF= 11.1093192765 Charge 0 = 35.999930078 EF= 11.2093192765 Charge 0 = 36.4234848191 EF= 11.1093357849 Charge 0 = 35.9999893426 EF= 11.1093387534 Charge 0 = 36.0000000031 EF= 11.1093387526 Charge 0 = 36.0 EF= 11.1093387526 Charge 0 = 36.0 New chemical potential found at 1.94760915626e-05 -> Chemical potential becomes 11.1093387526 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:24.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+472outputs (0major+1811minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.10609391 -26.90818151 -27.0552437 -27.0570628 -26.90683422] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.23385496694 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [650, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.00user 0.02system 1:25.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+208outputs (0major+1810minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1101359162 Found DMFT-mu= 11.1102038908 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1102038908 EF= 11.1102038908 Charge 0 = 36.0003188735 EF= 11.0102038908 Charge 0 = 35.8193821654 (mu,dens)= 11.0102038908 -0.180617834598 (mu0,mu1), (dens0,dens1) 11.1102038908 11.0102038908 0.000318873455292 -0.180617834598 EF= 11.1102038908 Charge 0 = 36.0003188735 EF= 11.0102038908 Charge 0 = 35.8193821654 EF= 11.110027656 Charge 0 = 35.9997669659 EF= 11.1101020683 Charge 0 = 35.9999996429 EF= 11.1101021824 Charge 0 = 36.0 EF= 11.1101021824 Charge 0 = 36.0 New chemical potential found at -0.000101708402015 -> Chemical potential becomes 11.1101021824 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.854039385837609, 26.227276257595701, 26.6753712670541, 26.68186352043363, 26.227416256417321] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:22.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+224outputs (0major+1810minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.10333526 -26.90805248 -27.0529856 -27.05480435 -26.90670568] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.23370207468 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [650, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.02user 0.02system 1:52.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1810minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1089114039 Found DMFT-mu= 11.1088659643 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1088659643 EF= 11.1088659643 Charge 0 = 35.9999359722 EF= 11.2088659643 Charge 0 = 36.4247074844 (mu,dens)= 11.2088659643 0.424707484366 (mu0,mu1), (dens0,dens1) 11.1088659643 11.2088659643 -6.40277664559e-05 0.424707484366 EF= 11.1088659643 Charge 0 = 35.9999359722 EF= 11.2088659643 Charge 0 = 36.4247074844 EF= 11.1088810378 Charge 0 = 35.9999855161 EF= 11.1088854443 Charge 0 = 36.0000000052 EF= 11.1088854427 Charge 0 = 36.0 EF= 11.1088854427 Charge 0 = 36.0 New chemical potential found at 1.94783826188e-05 -> Chemical potential becomes 11.1088854427 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.8588529597206, 26.231259051108029, 26.674223771708849, 26.677531194752621, 26.221839605118369] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:20.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1810minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.10263921 -26.90688078 -27.05220132 -27.05402045 -26.90553387] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.23370207468 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [650, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'HB2': [True, '# Should we compute self-energy with the Bullas trick?']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.01user 0.03system 1:43.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1811minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.113809453 Found DMFT-mu= 11.1137464639 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1137464639 EF= 11.1137464639 Charge 0 = 35.9992569965 EF= 11.2137464639 Charge 0 = 36.4247260384 (mu,dens)= 11.2137464639 0.424726038394 (mu0,mu1), (dens0,dens1) 11.1137464639 11.2137464639 -0.000743003497973 0.424726038394 EF= 11.1137464639 Charge 0 = 35.9992569965 EF= 11.2137464639 Charge 0 = 36.4247260384 EF= 11.1139210955 Charge 0 = 35.9998266232 EF= 11.1139742263 Charge 0 = 36.0000007337 EF= 11.1139740024 Charge 0 = 35.9999999992 EF= 11.1139740027 Charge 0 = 36.0 EF= 11.1139740027 Charge 0 = 36.0 New chemical potential found at 0.000227538771982 -> Chemical potential becomes 11.1139740027 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.86694923863514, 26.239468970597109, 26.68256740168006, 26.685875965733629, 26.230046146184371] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 2:02.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+376outputs (0major+1808minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.11172475 -26.91210392 -27.06055509 -27.06237434 -26.91075671] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.23370207468 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 650 -t 800 case=FeSi, nom=650, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [550, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'HB2': [True, '# Should we compute self-energy with the Bullas trick?']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.01user 0.02system 1:21.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 16inputs+136outputs (0major+1809minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1217007543 Found DMFT-mu= 11.1216767483 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1216767483 EF= 11.1216767483 Charge 0 = 35.9991850132 EF= 11.2216767483 Charge 0 = 36.4248792426 (mu,dens)= 11.2216767483 0.42487924256 (mu0,mu1), (dens0,dens1) 11.1216767483 11.2216767483 -0.000814986846024 0.42487924256 EF= 11.1216767483 Charge 0 = 35.9991850132 EF= 11.2216767483 Charge 0 = 36.4248792426 EF= 11.1218681971 Charge 0 = 35.9998022677 EF= 11.1219294976 Charge 0 = 36.000000946 EF= 11.1219292058 Charge 0 = 35.9999999988 EF= 11.1219292061 Charge 0 = 36.0 EF= 11.1219292061 Charge 0 = 36.0 New chemical potential found at 0.000252457867804 -> Chemical potential becomes 11.1219292061 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.875046407861909, 26.247680303575599, 26.69091331955801, 26.694223006537172, 26.238254174475539] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:17.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 16inputs+240outputs (0major+1809minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.11936677 -26.91970465 -27.06818665 -27.07000595 -26.91835751] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2356484227 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [550, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'HB2': [True, '# Should we compute self-energy with the Bullas trick?']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.01user 0.02system 1:23.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1809minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.107142664 Found DMFT-mu= 11.1071284134 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1071284134 EF= 11.1071284134 Charge 0 = 36.0004083305 EF= 11.0071284134 Charge 0 = 35.8306405698 (mu,dens)= 11.0071284134 -0.169359430232 (mu0,mu1), (dens0,dens1) 11.1071284134 11.0071284134 0.000408330506602 -0.169359430232 EF= 11.1071284134 Charge 0 = 36.0004083305 EF= 11.0071284134 Charge 0 = 35.8306405698 EF= 11.1068878904 Charge 0 = 35.9995969788 EF= 11.1070073649 Charge 0 = 35.9999991011 EF= 11.1070076314 Charge 0 = 36.0 EF= 11.1070076314 Charge 0 = 36.0 EF= 11.1070076314 Charge 0 = 36.0 New chemical potential found at -0.000120781980906 -> Chemical potential becomes 11.1070076314 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.860424807144629, 26.23676856882539, 26.686490593720158, 26.689750470847411, 26.225665122930309] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:22.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+392outputs (0major+1810minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.11038086 -26.91114906 -27.05943721 -27.06125678 -26.90979943] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2347033317 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [550, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'HB2': [True, '# Should we compute self-energy with the Bullas trick?']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.01user 0.02system 1:23.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+216outputs (0major+1809minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1063263225 Found DMFT-mu= 11.1062765602 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1062765602 EF= 11.1062765602 Charge 0 = 35.9956441715 EF= 11.2062765602 Charge 0 = 36.4198361531 (mu,dens)= 11.2062765602 0.41983615313 (mu0,mu1), (dens0,dens1) 11.1062765602 11.2062765602 -0.00435582850609 0.41983615313 EF= 11.1062765602 Charge 0 = 35.9956441715 EF= 11.2062765602 Charge 0 = 36.4198361531 EF= 11.1073034133 Charge 0 = 35.9990325413 EF= 11.1075959297 Charge 0 = 36.0000222752 EF= 11.1075893463 Charge 0 = 35.9999998819 EF= 11.107589381 Charge 0 = 36.0 EF= 11.107589381 Charge 0 = 36.0 EF= 11.107589381 Charge 0 = 36.0 New chemical potential found at 0.00131282081743 -> Chemical potential becomes 11.107589381 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.855720301038289, 26.231534253923471, 26.682467980651928, 26.685526741749278, 26.22272446630425] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:12.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+208outputs (0major+1810minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.10743225 -26.90812016 -27.05639143 -27.05821064 -26.90677198] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.23411792973 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [550, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'HB2': [True, '# Should we compute self-energy with the Bullas trick?']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.02user 0.05system 1:41.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+224outputs (0major+1809minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1048296963 Found DMFT-mu= 11.104893285 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.104893285 EF= 11.104893285 Charge 0 = 35.9996793825 EF= 11.204893285 Charge 0 = 36.4234770812 (mu,dens)= 11.204893285 0.423477081194 (mu0,mu1), (dens0,dens1) 11.104893285 11.204893285 -0.000320617503192 0.423477081194 EF= 11.104893285 Charge 0 = 35.9996793825 EF= 11.204893285 Charge 0 = 36.4234770812 EF= 11.1049689384 Charge 0 = 35.9999353209 EF= 11.1049880542 Charge 0 = 36.0000001027 EF= 11.1049880239 Charge 0 = 36.0 EF= 11.1049880239 Charge 0 = 36.0 EF= 11.1049880239 Charge 0 = 36.0 New chemical potential found at 9.4738862451e-05 -> Chemical potential becomes 11.1049880239 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.853699845205629, 26.227499457142368, 26.67932856601389, 26.680955131778099, 26.22169161848365] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 1:17.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1809minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.10409763 -26.90508783 -27.05313961 -27.05495875 -26.90373995] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.23403354549 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 : /home/users/jtomczak/wien2k/x -f FeSi lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.01, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [5, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [550, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Ising'", '# Full Coulomb repulsion'], 'beta': [200.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [5500, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'HB2': [True, '# Should we compute self-energy with the Bullas trick?']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out 0.01user 0.03system 1:22.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1809minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.1044215256 Found DMFT-mu= 11.1043890907 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.1043890907 EF= 11.1043890907 Charge 0 = 35.9999268764 EF= 11.2043890907 Charge 0 = 36.4247212417 (mu,dens)= 11.2043890907 0.424721241684 (mu0,mu1), (dens0,dens1) 11.1043890907 11.2043890907 -7.31235571152e-05 0.424721241684 EF= 11.1043890907 Charge 0 = 35.9999268764 EF= 11.2043890907 Charge 0 = 36.4247212417 EF= 11.1044063045 Charge 0 = 35.9999847336 EF= 11.1044108465 Charge 0 = 36.0000000057 EF= 11.1044108448 Charge 0 = 36.0 EF= 11.1044108448 Charge 0 = 36.0 New chemical potential found at 2.17541135665e-05 -> Chemical potential becomes 11.1044108448 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 550 -t 800 case=FeSi, nom=550, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.85089585643194, 26.223031498167469, 26.67711184252385, 26.679793431671559, 26.218709921952819] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 89 -machinefile /tmp/25847.1.wp12/machines -port 20847 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 1:17.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+328outputs (0major+1810minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver -----