********------ parameter change ------*********** ntail = 800 ********------ parameter change ------*********** finish = 5 ********------ parameter change ------*********** recompute_mu = True ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** max_lda_iterations = 6 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [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': [0.10000000000000001, '# 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': [350, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# 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': [3000, '# 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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.793195458533301, 26.180503368117009, 26.640130575810911, 26.642181988287408, 26.173165895063381] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.01system 1:00.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+96outputs (0major+1440minor)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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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= 11.0944893705 Found DMFT-mu= 11.0944286633 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0944286633 EF= 11.0944286633 Charge 0 = 36.0000000362 EF= 11.0943286633 Charge 0 = 35.9997596772 EF= 11.0945286633 Charge 0 = 36.0002410586 EF= 11.0944285104 Charge 0 = 35.9999996683 EF= 11.0944286482 Charge 0 = 36.0 EF= 11.0944286482 Charge 0 = 36.0 New chemical potential found at -1.5051861979e-08 -> Chemical potential becomes 11.0944286482 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.793195458533301, 26.180503368117009, 26.640130575810911, 26.642181988287408, 26.173165895063381] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.01system 0:44.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+1441minor)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= [-27.08627565 -26.88986352 -27.03576718 -27.0375855 -26.88851798] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2258012149 /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= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 ********------ 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': [0.10000000000000001, '# 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': [350, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# 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': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} ********------ parameter change ------*********** kbroad = 0.02 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.02system 1:01.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+1441minor)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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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= 11.0942172566 Found DMFT-mu= 11.0942698721 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0942698721 EF= 11.0942698721 Charge 0 = 36.0000031519 EF= 10.9942698721 Charge 0 = 35.7919216406 (mu,dens)= 10.9942698721 -0.20807835936 (mu0,mu1), (dens0,dens1) 11.0942698721 10.9942698721 3.15191740441e-06 -0.20807835936 EF= 11.0942698721 Charge 0 = 36.0000031519 EF= 10.9942698721 Charge 0 = 35.7919216406 EF= 11.0942683573 Charge 0 = 35.9999996324 EF= 11.0942685155 Charge 0 = 36.0 EF= 11.0942685156 Charge 0 = 36.0 New chemical potential found at -1.35653912281e-06 -> Chemical potential becomes 11.0942685156 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.79433840854913, 26.180685009648649, 26.64003781613922, 26.642673957771819, 26.173758144050009] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.02user 0.01system 0:47.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+1441minor)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= [-27.08637988 -26.89000605 -27.03593036 -27.03774772 -26.88866743] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2258682959 /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= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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': [0.10000000000000001, '# 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': [350, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# 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': [3000, '# 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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.01system 0:59.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+96outputs (0major+1441minor)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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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= 11.0959859966 Found DMFT-mu= 11.0959496587 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0959496587 EF= 11.0959496587 Charge 0 = 36.0000021912 EF= 10.9959496587 Charge 0 = 35.7915784475 (mu,dens)= 10.9959496587 -0.208421552528 (mu0,mu1), (dens0,dens1) 11.0959496587 10.9959496587 2.19121439926e-06 -0.208421552528 EF= 11.0959496587 Charge 0 = 36.0000021912 EF= 10.9959496587 Charge 0 = 35.7915784475 EF= 11.0959486074 Charge 0 = 35.9999996043 EF= 11.0959487682 Charge 0 = 36.0 EF= 11.0959487682 Charge 0 = 36.0 New chemical potential found at -8.90517991792e-07 -> Chemical potential becomes 11.0959487682 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795159613532451, 26.181490315942678, 26.6409254501331, 26.643125210537349, 26.17341342635094] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.01system 0:44.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+1440minor)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= [-27.08806949 -26.89167772 -27.03761548 -27.03943287 -26.89033908] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2262628646 /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= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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': [0.10000000000000001, '# 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': [350, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# 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': [3000, '# 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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.00user 0.01system 0:59.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+1441minor)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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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= 11.0950335982 Found DMFT-mu= 11.0950384033 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0950384033 EF= 11.0950384033 Charge 0 = 36.0000052457 EF= 10.9950384033 Charge 0 = 35.7899325409 (mu,dens)= 10.9950384033 -0.210067459117 (mu0,mu1), (dens0,dens1) 11.0950384033 10.9950384033 5.24565575688e-06 -0.210067459117 EF= 11.0950384033 Charge 0 = 36.0000052457 EF= 10.9950384033 Charge 0 = 35.7899325409 EF= 11.0950359063 Charge 0 = 35.9999995175 EF= 11.0950361166 Charge 0 = 36.0 EF= 11.0950361166 Charge 0 = 36.0 EF= 11.0950361166 Charge 0 = 36.0 New chemical potential found at -2.28671537172e-06 -> Chemical potential becomes 11.0950361166 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.796863554165132, 26.182672926157888, 26.641203717006569, 26.644264944892338, 26.174561449716869] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.01system 0:44.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+112outputs (0major+1439minor)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= [-27.087408 -26.89094456 -27.0368511 -27.03866946 -26.88959879] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.22607409179 /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= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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': [0.10000000000000001, '# 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': [350, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [400000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# 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': [3000, '# 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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.02system 0:58.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+96outputs (0major+1440minor)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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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= 11.0943533136 Found DMFT-mu= 11.0942928052 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0942928052 EF= 11.0942928052 Charge 0 = 35.99998578 EF= 11.1942928052 Charge 0 = 36.3975525576 (mu,dens)= 11.1942928052 0.397552557589 (mu0,mu1), (dens0,dens1) 11.0942928052 11.1942928052 -1.42199572082e-05 0.397552557589 EF= 11.0942928052 Charge 0 = 35.99998578 EF= 11.1942928052 Charge 0 = 36.3975525576 EF= 11.0942963819 Charge 0 = 35.9999940588 EF= 11.0942989487 Charge 0 = 36.0000000004 EF= 11.0942989486 Charge 0 = 36.0 EF= 11.0942989486 Charge 0 = 36.0 New chemical potential found at 6.1433832812e-06 -> Chemical potential becomes 11.0942989486 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.795390763043059, 26.180790823700761, 26.641378856737671, 26.64436418830751, 26.173896400986049] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 0.01user 0.02system 0:45.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+104outputs (0major+1439minor)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= [-27.08676678 -26.89028812 -27.03631703 -27.03813442 -26.8889494 ] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2262755273 /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= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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 350 -t 800 case=FeSi, nom=350, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.794304736939541, 26.180881026431472, 26.641717739770719, 26.642755130169348, 26.173993054612591] 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 60 -machinefile /tmp/6354.1.wp10/machines -port 21354 -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