********------ parameter change ------*********** ntail = 800 ********------ parameter change ------*********** finish = 5 ********------ 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': [100, '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': [0.80000000000000004, '# 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': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [195, '# Number of Matsubara frequency points sampled'], 'aom': [6, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [60.0, '# 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': [2000, '# 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 = 0.01 ********------ 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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.787023684358989, 26.172953939167641, 26.625236683811352, 26.627886216965301, 26.166952181514969] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.03system 1:45.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+1695minor)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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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= 11.081836077 Found DMFT-mu= 11.0818045517 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0818045517 EF= 11.0818045517 Charge 0 = 36.0000000282 EF= 11.0817045517 Charge 0 = 35.9997608073 EF= 11.0819045517 Charge 0 = 36.000239513 EF= 11.0818044847 Charge 0 = 35.999999868 EF= 11.0818045399 Charge 0 = 36.0 New chemical potential found at -1.17755778462e-08 -> Chemical potential becomes 11.0818045399 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.787023684358989, 26.172953939167641, 26.625236683811352, 26.627886216965301, 26.166952181514969] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.05system 0:46.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2248inputs+104outputs (1major+1704minor)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= [-27.07699918 -26.88415855 -27.02727141 -27.02909014 -26.88281101] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22461525424 /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= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ 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': [100, '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': [0.80000000000000004, '# 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': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [195, '# Number of Matsubara frequency points sampled'], 'aom': [6, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [60.0, '# 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': [2000, '# 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 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.06system 1:47.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+120outputs (0major+1721minor)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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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= 11.0865980692 Found DMFT-mu= 11.0866475352 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0866475352 EF= 11.0866475352 Charge 0 = 36.000041667 EF= 10.9866475352 Charge 0 = 35.7497946763 (mu,dens)= 10.9866475352 -0.250205323695 (mu0,mu1), (dens0,dens1) 11.0866475352 10.9866475352 4.16670040693e-05 -0.250205323695 EF= 11.0866475352 Charge 0 = 36.000041667 EF= 10.9866475352 Charge 0 = 35.7497946763 EF= 11.0866308849 Charge 0 = 36.0000029436 EF= 11.0866296192 Charge 0 = 36.0000000003 EF= 11.086629619 Charge 0 = 36.0 EF= 11.086629619 Charge 0 = 36.0 New chemical potential found at -1.79161820597e-05 -> Chemical potential becomes 11.086629619 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78625401290692, 26.172849388007482, 26.623776083443879, 26.627167856973301, 26.165247862256781] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.04user 0.03system 0:50.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 4880inputs+112outputs (9major+1728minor)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= [-27.07502039 -26.88088149 -27.02476636 -27.02658453 -26.87953689] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22287080814 /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= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 195 -t 800 case=FeSi, nom=195, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ 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': [100, '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': [0.80000000000000004, '# 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': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [210, '# Number of Matsubara frequency points sampled'], 'aom': [6, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [60.0, '# 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': [2000, '# 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 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 1:46.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+1729minor)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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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= 11.0848293292 Found DMFT-mu= 11.0847854513 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0847854513 EF= 11.0847854513 Charge 0 = 35.9999038709 EF= 11.1847854513 Charge 0 = 36.3570002728 (mu,dens)= 11.1847854513 0.357000272773 (mu0,mu1), (dens0,dens1) 11.0847854513 11.1847854513 -9.61290951906e-05 0.357000272773 EF= 11.0847854513 Charge 0 = 35.9999038709 EF= 11.1847854513 Charge 0 = 36.3570002728 EF= 11.0848123709 Charge 0 = 35.9999683439 EF= 11.0848255872 Charge 0 = 36.0000000042 EF= 11.0848255855 Charge 0 = 36.0 EF= 11.0848255855 Charge 0 = 36.0 New chemical potential found at 4.01342061576e-05 -> Chemical potential becomes 11.0848255855 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.782420024473421, 26.1687993406807, 26.62189060618579, 26.62406249951087, 26.161998435651949] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 0:50.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2256inputs+112outputs (1major+1752minor)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= [-27.07303594 -26.87892755 -27.02278698 -27.02460509 -26.87758306] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22314728051 /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= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ 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': [100, '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': [0.80000000000000004, '# 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': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [210, '# Number of Matsubara frequency points sampled'], 'aom': [6, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [60.0, '# 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': [2000, '# 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 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.06system 1:46.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+120outputs (0major+1722minor)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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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= 11.0865980692 Found DMFT-mu= 11.0865799615 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0865799615 EF= 11.0865799615 Charge 0 = 35.9999931248 EF= 11.1865799615 Charge 0 = 36.3566600346 (mu,dens)= 11.1865799615 0.356660034586 (mu0,mu1), (dens0,dens1) 11.0865799615 11.1865799615 -6.87522341281e-06 0.356660034586 EF= 11.0865799615 Charge 0 = 35.9999931248 EF= 11.1865799615 Charge 0 = 36.3566600346 EF= 11.0865818892 Charge 0 = 35.9999976949 EF= 11.0865828614 Charge 0 = 36.0 EF= 11.0865828614 Charge 0 = 36.0 EF= 11.0865828614 Charge 0 = 36.0 New chemical potential found at 2.89988406621e-06 -> Chemical potential becomes 11.0865828614 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781793053014731, 26.168972828049849, 26.621283969229889, 26.6226410598562, 26.160799628322799] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.06system 0:49.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2288inputs+112outputs (1major+1737minor)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= [-27.0729828 -26.87848424 -27.02261025 -27.02442822 -26.87714052] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22351623 /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= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ 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': [100, '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': [0.80000000000000004, '# 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': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [210, '# Number of Matsubara frequency points sampled'], 'aom': [6, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [60.0, '# 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': [2000, '# 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 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.04user 0.04system 1:47.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+120outputs (0major+1695minor)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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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= 11.0867341261 Found DMFT-mu= 11.0867242666 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0867242666 EF= 11.0867242666 Charge 0 = 35.9999877999 EF= 11.1867242666 Charge 0 = 36.3585722596 (mu,dens)= 11.1867242666 0.358572259585 (mu0,mu1), (dens0,dens1) 11.0867242666 11.1867242666 -1.22000970393e-05 0.358572259585 EF= 11.0867242666 Charge 0 = 35.9999877999 EF= 11.1867242666 Charge 0 = 36.3585722596 EF= 11.0867276689 Charge 0 = 35.9999959853 EF= 11.0867293376 Charge 0 = 36.0000000001 EF= 11.0867293375 Charge 0 = 36.0 EF= 11.0867293375 Charge 0 = 36.0 New chemical potential found at 5.07095322e-06 -> Chemical potential becomes 11.0867293375 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.78119831416128, 26.169314288984062, 26.621266342661521, 26.623065320308541, 26.16057424038685] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.03user 0.04system 0:49.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2288inputs+112outputs (1major+1736minor)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= [-27.07293841 -26.87850177 -27.02257196 -27.02438991 -26.87715808] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2226111321 /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= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 210 -t 800 case=FeSi, nom=210, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.781943005196339, 26.168572965691659, 26.620762746840668, 26.622387992829399, 26.160244918485521] 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 76 -machinefile /tmp/5375.1.wp02m/machines -port 20375 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c