********------ 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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777554708699931, 26.16517466454896, 26.615660600230989, 26.617926751566252, 26.155891734284481] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0.03system 1:11.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2228minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0849653861 Found DMFT-mu= 11.0849386459 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0849386459 EF= 11.0849386459 Charge 0 = 36.0000000279 EF= 11.0848386459 Charge 0 = 35.9997612568 EF= 11.0850386459 Charge 0 = 36.0002390639 EF= 11.0849385788 Charge 0 = 35.9999998675 EF= 11.0849386342 Charge 0 = 36.0 EF= 11.0849386342 Charge 0 = 36.0 New chemical potential found at -1.16643761316e-08 -> Chemical potential becomes 11.0849386342 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777554708699931, 26.16517466454896, 26.615660600230989, 26.617926751566252, 26.155891734284481] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 0:26.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2236minor)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= [-27.06789099 -26.87411443 -27.01765638 -27.01947317 -26.87277885] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22165371552 /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= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0.04system 1:12.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2236minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0852375 Found DMFT-mu= 11.0851846912 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0851846912 EF= 11.0851846912 Charge 0 = 36.0000013051 EF= 10.9851846912 Charge 0 = 35.7513662518 (mu,dens)= 10.9851846912 -0.248633748217 (mu0,mu1), (dens0,dens1) 11.0851846912 10.9851846912 1.30505914342e-06 -0.248633748217 EF= 11.0851846912 Charge 0 = 36.0000013051 EF= 10.9851846912 Charge 0 = 35.7513662518 EF= 11.0851841663 Charge 0 = 36.0000000495 EF= 11.0851841456 Charge 0 = 36.0 EF= 11.0851841456 Charge 0 = 36.0 New chemical potential found at -5.45586956946e-07 -> Chemical potential becomes 11.0851841456 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77764380441571, 26.16366353589008, 26.61645582981528, 26.619000120225358, 26.15674229487183] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0:27.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2220minor)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= [-27.06876863 -26.87410956 -27.0182884 -27.0201061 -26.87276697] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22208899001 /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= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 1:12.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2236minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0861898984 Found DMFT-mu= 11.0861387985 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0861387985 EF= 11.0861387985 Charge 0 = 36.0001820932 EF= 10.9861387985 Charge 0 = 35.7515048121 (mu,dens)= 10.9861387985 -0.248495187856 (mu0,mu1), (dens0,dens1) 11.0861387985 10.9861387985 0.000182093163865 -0.248495187856 EF= 11.0861387985 Charge 0 = 36.0001820932 EF= 10.9861387985 Charge 0 = 35.7515048121 EF= 11.0860655738 Charge 0 = 36.0000061448 EF= 11.0860630166 Charge 0 = 36.0000000028 EF= 11.0860630154 Charge 0 = 36.0 EF= 11.0860630154 Charge 0 = 36.0 New chemical potential found at -7.57830685831e-05 -> Chemical potential becomes 11.0860630154 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778333962197419, 26.165254077251632, 26.61691052803328, 26.619378910484372, 26.157755734556151] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.02system 0:27.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2237minor)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= [-27.06967759 -26.87508486 -27.0192153 -27.02103303 -26.87374223] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22159504653 /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= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0.04system 1:19.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2235minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0857817276 Found DMFT-mu= 11.0857892723 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0857892723 EF= 11.0857892723 Charge 0 = 36.0000227731 EF= 10.9857892723 Charge 0 = 35.7523539805 (mu,dens)= 10.9857892723 -0.247646019545 (mu0,mu1), (dens0,dens1) 11.0857892723 10.9857892723 2.27730589941e-05 -0.247646019545 EF= 11.0857892723 Charge 0 = 36.0000227731 EF= 10.9857892723 Charge 0 = 35.7523539805 EF= 11.0857800773 Charge 0 = 36.0000009393 EF= 11.0857796818 Charge 0 = 36.0000000001 EF= 11.0857796817 Charge 0 = 36.0 EF= 11.0857796817 Charge 0 = 36.0 New chemical potential found at -9.59055502925e-06 -> Chemical potential becomes 11.0857796817 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778716511085971, 26.165727113037359, 26.617224231140291, 26.62018519472101, 26.158271443978851] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0.03system 0:26.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2236minor)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= [-27.06964586 -26.87564964 -27.01934773 -27.0211655 -26.87430675] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22203888207 /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= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 1:12.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2219minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0852375 Found DMFT-mu= 11.0853033071 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0853033071 EF= 11.0853033071 Charge 0 = 36.0000111056 EF= 10.9853033071 Charge 0 = 35.7518788831 (mu,dens)= 10.9853033071 -0.248121116936 (mu0,mu1), (dens0,dens1) 11.0853033071 10.9853033071 1.11056441909e-05 -0.248121116936 EF= 11.0853033071 Charge 0 = 36.0000111056 EF= 10.9853033071 Charge 0 = 35.7518788831 EF= 11.0852988314 Charge 0 = 36.0000004421 EF= 11.0852986458 Charge 0 = 36.0 EF= 11.0852986458 Charge 0 = 36.0 EF= 11.0852986458 Charge 0 = 36.0 New chemical potential found at -4.66127239562e-06 -> Chemical potential becomes 11.0852986458 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778469564830701, 26.165932690629489, 26.617893378958058, 26.62042724321087, 26.157072238336031] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0:27.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2236minor)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= [-27.06934211 -26.87568374 -27.01917469 -27.02099155 -26.8743477 ] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22236851649 /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= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 1:14.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2235minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0853735569 Found DMFT-mu= 11.0853063864 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0853063864 EF= 11.0853063864 Charge 0 = 36.0000013844 EF= 10.9853063864 Charge 0 = 35.751239253 (mu,dens)= 10.9853063864 -0.248760746988 (mu0,mu1), (dens0,dens1) 11.0853063864 10.9853063864 1.38440088193e-06 -0.248760746988 EF= 11.0853063864 Charge 0 = 36.0000013844 EF= 10.9853063864 Charge 0 = 35.751239253 EF= 11.0853058298 Charge 0 = 36.0000000579 EF= 11.0853058055 Charge 0 = 36.0 EF= 11.0853058055 Charge 0 = 36.0 New chemical potential found at -5.80827355989e-07 -> Chemical potential becomes 11.0853058055 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778374660858749, 26.1655254868604, 26.617221016725509, 26.620263206068032, 26.157650193527669] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0:27.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2237minor)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= [-27.06937784 -26.8752933 -27.01905835 -27.02087613 -26.87395035] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22235376633 /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= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 1:11.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2211minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0849653861 Found DMFT-mu= 11.0850332625 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0850332625 EF= 11.0850332625 Charge 0 = 35.9999986301 EF= 11.1850332625 Charge 0 = 36.3562314395 (mu,dens)= 11.1850332625 0.356231439502 (mu0,mu1), (dens0,dens1) 11.0850332625 11.1850332625 -1.36985405419e-06 0.356231439502 EF= 11.0850332625 Charge 0 = 35.9999986301 EF= 11.1850332625 Charge 0 = 36.3562314395 EF= 11.0850336471 Charge 0 = 35.9999995402 EF= 11.0850338413 Charge 0 = 36.0 EF= 11.0850338413 Charge 0 = 36.0 New chemical potential found at 5.78816520047e-07 -> Chemical potential becomes 11.0850338413 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778298551528209, 26.165752872659549, 26.61720538690982, 26.620462246487129, 26.157525793715461] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0.03system 0:27.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2237minor)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= [-27.0691315 -26.87494848 -27.01878419 -27.02060196 -26.87360552] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2225040007 /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= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 1:10.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2220minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0845572154 Found DMFT-mu= 11.0845405028 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0845405028 EF= 11.0845405028 Charge 0 = 36.0000024682 EF= 10.9845405028 Charge 0 = 35.7505171849 (mu,dens)= 10.9845405028 -0.249482815092 (mu0,mu1), (dens0,dens1) 11.0845405028 10.9845405028 2.46816599514e-06 -0.249482815092 EF= 11.0845405028 Charge 0 = 36.0000024682 EF= 10.9845405028 Charge 0 = 35.7505171849 EF= 11.0845395135 Charge 0 = 36.0000001179 EF= 11.0845394639 Charge 0 = 36.0 EF= 11.0845394639 Charge 0 = 36.0 New chemical potential found at -1.03893697556e-06 -> Chemical potential becomes 11.0845394639 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.777868052250039, 26.16517436986441, 26.61768376152051, 26.620521984040991, 26.158100521098511] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:27.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2237minor)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= [-27.0688221 -26.87432109 -27.0183986 -27.02021634 -26.87297818] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22296130469 /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= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 -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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 1:12.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2227minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0856456707 Found DMFT-mu= 11.0855813103 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0855813103 EF= 11.0855813103 Charge 0 = 36.0000028498 EF= 10.9855813103 Charge 0 = 35.7527707039 (mu,dens)= 10.9855813103 -0.247229296125 (mu0,mu1), (dens0,dens1) 11.0855813103 10.9855813103 2.84980827558e-06 -0.247229296125 EF= 11.0855813103 Charge 0 = 36.0000028498 EF= 10.9855813103 Charge 0 = 35.7527707039 EF= 11.0855801576 Charge 0 = 36.0000000885 EF= 11.0855801206 Charge 0 = 36.0 EF= 11.0855801206 Charge 0 = 36.0 New chemical potential found at -1.18964320706e-06 -> Chemical potential becomes 11.0855801206 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778201053605891, 26.165022865650339, 26.617465635093851, 26.619961913526879, 26.15768016252191] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 0:26.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2237minor)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= [-27.06960809 -26.87535018 -27.01926738 -27.02108414 -26.87401433] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22245291257 /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.9.1'] saverage.py -o sig.inp sig.inp.9.1 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 8 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 8 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 8 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 8 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 8 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 8 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': [400000000, '# 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': [235, '# 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': [400000000, '# 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 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 1:11.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+2235minor)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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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= 11.0859177846 Found DMFT-mu= 11.0859367536 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0859367536 EF= 11.0859367536 Charge 0 = 35.9999827253 EF= 11.1859367536 Charge 0 = 36.3578858206 (mu,dens)= 11.1859367536 0.357885820633 (mu0,mu1), (dens0,dens1) 11.0859367536 11.1859367536 -1.72747106291e-05 0.357885820633 EF= 11.0859367536 Charge 0 = 35.9999827253 EF= 11.1859367536 Charge 0 = 36.3578858206 EF= 11.0859415802 Charge 0 = 35.999994302 EF= 11.0859439558 Charge 0 = 36.0000000001 EF= 11.0859439557 Charge 0 = 36.0 EF= 11.0859439557 Charge 0 = 36.0 New chemical potential found at 7.2021844435e-06 -> Chemical potential becomes 11.0859439557 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.778933019674739, 26.165550385303369, 26.618152741961449, 26.62031005913536, 26.157848729590281] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 0:27.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+2237minor)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= [-27.07001711 -26.87633317 -27.01981054 -27.0216284 -26.87499012] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22236084241 /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.10.1'] saverage.py -o sig.inp sig.inp.10.1 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 9 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 9 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 9 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 9 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 9 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 235 -t 800 case=FeSi, nom=235, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.779701813954659, 26.16637675352106, 26.617874345697562, 26.620227212982378, 26.158219156292169] 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 120 -machinefile /tmp/8332.1.wp04/machines -port 23332 -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 9 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c