********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 3 unit vectors (a,b,c) are 7.4593 7.4593 13.211307 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.75, 0.25, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.25, 0.75, 0.5] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.42 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.25, 0.25, 0.29765999999999998] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.70233999999999996] --------- Information about the current type ------------- aname= As Znuc= 33.0 Rmt= 2.14 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.25, 0.25, 0.85326999999999997] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.75, 0.75, 0.14673] --------- Information about the current type ------------- aname= Na Znuc= 11.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 33.0, 33.0, 11.0, 11.0] Znucs= {1: 26, 2: 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]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05495458656215, 26.096637909860679, 26.160200806503429, 26.158498453714621, 26.121490478621212] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:22.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1624minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88353367 -27.00127924 -26.85399693 -26.85399838 -26.87984939] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24571104757 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.02920750306729, 26.058924279062129, 26.132022426641129, 26.13228500445442, 26.1061271705731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:22.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1609minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.9176387 -27.0208471 -26.88336362 -26.88336507 -26.89935862] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25163710602 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662149319297, 26.119756054622901, 26.184083808378819, 26.184662979016501, 26.145272321760501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:23.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1609minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.90607711 -27.02686556 -26.87709465 -26.87709592 -26.90484335] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25190716093 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073434558341908, 26.11652427019995, 26.17963697817936, 26.180010214839331, 26.141062888770541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:23.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.8993566 -27.01937272 -26.87033692 -26.87033823 -26.89758006] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25108134433 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067486609492331, 26.111649776928999, 26.175883800829428, 26.17616431813066, 26.13612608075027] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:22.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.89418829 -27.01496729 -26.86551541 -26.86551666 -26.89323819] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24935183447 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066594346491879, 26.110893084857121, 26.172603303351199, 26.173399420879939, 26.13280537602725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:26.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.89074834 -27.0087404 -26.86126971 -26.86127094 -26.88706599] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24783479555 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063976415203001, 26.108232589564849, 26.17106578274608, 26.171416158011422, 26.131130033485721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:23.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88792498 -27.00677154 -26.8587544 -26.85875566 -26.88516468] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24615604273 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059687676090899, 26.104210187039222, 26.169471450230311, 26.169580001235339, 26.129156673047071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:24.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88617989 -27.00460053 -26.85701299 -26.85701428 -26.88309146] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24938017776 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057730690500971, 26.100433030938721, 26.164911906462539, 26.165598337496071, 26.126898240222019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:27.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88654498 -27.0051677 -26.85727744 -26.8572787 -26.88369391] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24668786048 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058704364861619, 26.101417997760191, 26.165371439109361, 26.166031075869761, 26.127507440054959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:26.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1618minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88389937 -27.00343414 -26.85486416 -26.85486543 -26.88195738] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24700167832 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057124907732589, 26.101014353743231, 26.164703064869691, 26.165529342361332, 26.125605086959851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:23.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88262379 -27.00134175 -26.85342302 -26.85342429 -26.87990159] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25008459998 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.11.1'] saverage.py -o sig.inp sig.inp.11.1 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057858996125091, 26.10076784363407, 26.164273264302341, 26.16423635954844, 26.12565583187417] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:24.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1601minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88229858 -27.00009273 -26.85282417 -26.8528255 -26.87875604] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2492764175 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.12.1'] saverage.py -o sig.inp sig.inp.12.1 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055902756951049, 26.098629168715622, 26.163165260272109, 26.163205333586731, 26.124805840780191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:25.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88214249 -27.00111763 -26.85298299 -26.85298431 -26.87969424] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24419926941 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.13.1'] saverage.py -o sig.inp sig.inp.13.1 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054853232766121, 26.098263341447058, 26.162642329175089, 26.16257929696414, 26.12340156470524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1627minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88293138 -27.00075452 -26.85351214 -26.85351347 -26.8793217 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24632090268 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.14.1'] saverage.py -o sig.inp sig.inp.14.1 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05557025816497, 26.098375263427251, 26.16312798687666, 26.163103281993521, 26.124613194547852] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:24.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1618minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88396197 -27.00383102 -26.8550094 -26.85501072 -26.88235884] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24873684994 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.15.1'] saverage.py -o sig.inp sig.inp.15.1 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057621997681871, 26.100109135480341, 26.16358687599644, 26.1632152257272, 26.12505589554306] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:23.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88332853 -27.00277116 -26.85429943 -26.85430077 -26.88143606] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24763583854 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.16.1'] saverage.py -o sig.inp sig.inp.16.1 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056302373083192, 26.100166410853561, 26.163797668503729, 26.164431823068831, 26.12451188140939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:24.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88314466 -27.00096784 -26.85369844 -26.85369972 -26.87935486] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24732346009 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.17.1'] saverage.py -o sig.inp sig.inp.17.1 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057722788396951, 26.101239173648079, 26.164913383075621, 26.165785970833301, 26.126272373698669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:26.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1609minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88128015 -27.00019068 -26.85221954 -26.85222079 -26.8786284 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24532547876 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.18.1'] saverage.py -o sig.inp sig.inp.18.1 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054751071809591, 26.096726941176669, 26.160971623555721, 26.161607375884941, 26.123630301579091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:23.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88300964 -27.00073204 -26.85354735 -26.85354863 -26.87926508] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24742251238 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.19.1'] saverage.py -o sig.inp sig.inp.19.1 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056841884003191, 26.100228381801958, 26.164379244609741, 26.164755942639751, 26.125501425860431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:23.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1610minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88265527 -27.00105522 -26.8534079 -26.85340919 -26.87963317] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24620854327 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.20.1'] saverage.py -o sig.inp sig.inp.20.1 files to average over: ['sig.inp.20.1'] output: sig.inp s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057357302076621, 26.102114637400341, 26.16418559711591, 26.16482649414273, 26.12403699475254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88271153 -27.00042807 -26.85324648 -26.85324776 -26.87883768] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24713490298 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.21.1'] saverage.py -o sig.inp sig.inp.21.1 files to average over: ['sig.inp.21.1'] output: sig.inp s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056265911265829, 26.100233043276329, 26.164235544350841, 26.16439783513561, 26.124733206299481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:23.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88271283 -27.00066881 -26.85330446 -26.85330577 -26.87914576] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24680670649 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.22.1'] saverage.py -o sig.inp sig.inp.22.1 files to average over: ['sig.inp.22.1'] output: sig.inp s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057572902754121, 26.101885897108279, 26.165107478741479, 26.165269036553209, 26.125056002540759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88348356 -27.00126237 -26.85404448 -26.85404578 -26.87970503] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24829614022 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.23.1'] saverage.py -o sig.inp sig.inp.23.1 files to average over: ['sig.inp.23.1'] output: sig.inp s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055267994032729, 26.098041584022379, 26.163044148715809, 26.163225083308511, 26.12489974117732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:25.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88494996 -27.00367242 -26.85570314 -26.85570444 -26.88225413] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24522424564 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.24.1'] saverage.py -o sig.inp sig.inp.24.1 files to average over: ['sig.inp.24.1'] output: sig.inp s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05611727837514, 26.098973434559209, 26.163696700556891, 26.163539882771669, 26.12512022492583] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:22.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.8839662 -27.00290679 -26.85479028 -26.85479161 -26.88140345] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2448982238 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.25.1'] saverage.py -o sig.inp sig.inp.25.1 files to average over: ['sig.inp.25.1'] output: sig.inp s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056608525847089, 26.098887385691292, 26.162621373590291, 26.16225533668975, 26.12447304786474] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:22.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1609minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88330155 -27.00227451 -26.85405498 -26.85405633 -26.88077942] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24743001453 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.26.1'] saverage.py -o sig.inp sig.inp.26.1 files to average over: ['sig.inp.26.1'] output: sig.inp s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056777433266639, 26.10018331297168, 26.163530300093711, 26.163833096845298, 26.124540675911039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:22.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88274589 -27.00022711 -26.8531662 -26.8531675 -26.87870616] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24527728027 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.27.1'] saverage.py -o sig.inp sig.inp.27.1 files to average over: ['sig.inp.27.1'] output: sig.inp s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05897142672552, 26.102726451901859, 26.165409745334809, 26.165586341770911, 26.125998476746389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88158891 -26.99993964 -26.85229007 -26.85229138 -26.87838657] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2473308423 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.28.1'] saverage.py -o sig.inp sig.inp.28.1 files to average over: ['sig.inp.28.1'] output: sig.inp s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054270780179859, 26.096651592209511, 26.162107189628681, 26.162498481755389, 26.124404246177409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:25.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88325031 -27.00203853 -26.8540704 -26.8540717 -26.88057903] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24735534677 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.29.1'] saverage.py -o sig.inp sig.inp.29.1 files to average over: ['sig.inp.29.1'] output: sig.inp s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0567722849045, 26.100043453394811, 26.163287704948971, 26.163899588951299, 26.124723995505509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:24.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88242227 -27.00155319 -26.85327051 -26.85327179 -26.88006101] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24880626833 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.30.1'] saverage.py -o sig.inp sig.inp.30.1 files to average over: ['sig.inp.30.1'] output: sig.inp s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05551937848249, 26.098650172197029, 26.163114895852601, 26.164166580772559, 26.125017377610231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:23.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88382365 -27.00112182 -26.85427621 -26.85427746 -26.87969056] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24820213113 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.31.1'] saverage.py -o sig.inp sig.inp.31.1 files to average over: ['sig.inp.31.1'] output: sig.inp s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05690171579754, 26.09942523854096, 26.163579219220519, 26.16420600717472, 26.125679744866471] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:23.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1608minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.8818411 -27.00043307 -26.8525953 -26.85259658 -26.87901207] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24477100186 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.32.1'] saverage.py -o sig.inp sig.inp.32.1 files to average over: ['sig.inp.32.1'] output: sig.inp s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05396621504762, 26.097661498434739, 26.16242674825051, 26.16237138701424, 26.123199399476359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:25.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1617minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88094604 -27.00036566 -26.85202245 -26.85202379 -26.87886986] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24989155336 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.33.1'] saverage.py -o sig.inp sig.inp.33.1 files to average over: ['sig.inp.33.1'] output: sig.inp s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055359280484101, 26.099002467756879, 26.162620380951509, 26.163008395094089, 26.123528331761381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:22.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88167392 -26.99986457 -26.85239477 -26.85239606 -26.87848706] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24589231392 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.34.1'] saverage.py -o sig.inp sig.inp.34.1 files to average over: ['sig.inp.34.1'] output: sig.inp s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053970455511038, 26.096703372166122, 26.16084902487556, 26.161414924898139, 26.122833656468138] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:23.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88461545 -27.0022215 -26.85508153 -26.85508282 -26.88078941] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24990681999 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.35.1'] saverage.py -o sig.inp sig.inp.35.1 files to average over: ['sig.inp.35.1'] output: sig.inp s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058507047008039, 26.101642720784319, 26.1641473200524, 26.16474192307216, 26.12552391567387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:28.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88344077 -27.00190028 -26.85411315 -26.85411443 -26.88045963] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24766856704 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.36.1'] saverage.py -o sig.inp sig.inp.36.1 files to average over: ['sig.inp.36.1'] output: sig.inp s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05846406961161, 26.102014271670761, 26.164838538473301, 26.16521071926358, 26.125616187233781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88204371 -26.99989004 -26.85258538 -26.85258667 -26.87844562] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24715245689 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.37.1'] saverage.py -o sig.inp sig.inp.37.1 files to average over: ['sig.inp.37.1'] output: sig.inp s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054697162137419, 26.096966097258811, 26.162305264930581, 26.162759881273441, 26.124690102742331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:25.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88303689 -27.00142801 -26.85374888 -26.85375017 -26.87998182] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24511307986 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.38.1'] saverage.py -o sig.inp sig.inp.38.1 files to average over: ['sig.inp.38.1'] output: sig.inp s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05668655745297, 26.098584772809811, 26.162058244375029, 26.163087420051589, 26.124941968419659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:25.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88314095 -27.00141574 -26.85386157 -26.85386281 -26.88002489] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24746902741 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.39.1'] saverage.py -o sig.inp sig.inp.39.1 files to average over: ['sig.inp.39.1'] output: sig.inp s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055598447454081, 26.09838478568032, 26.162691616245912, 26.162671928196591, 26.12424347480118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:26.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1609minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88271692 -27.00100757 -26.85346044 -26.85346177 -26.87961134] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24851916971 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.40.1'] saverage.py -o sig.inp sig.inp.40.1 files to average over: ['sig.inp.40.1'] output: sig.inp s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05622083664532, 26.099887608550489, 26.163667368795291, 26.163690899351881, 26.12434516709909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:25.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1609minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88333041 -27.0015008 -26.85396593 -26.85396725 -26.88001308] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24834201732 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.41.1'] saverage.py -o sig.inp sig.inp.41.1 files to average over: ['sig.inp.41.1'] output: sig.inp s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058265537484321, 26.10150992744121, 26.164655456892099, 26.165178522765071, 26.12593741358139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.8829623 -27.00053794 -26.85346925 -26.85347053 -26.87899004] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24810087293 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.42.1'] saverage.py -o sig.inp sig.inp.42.1 files to average over: ['sig.inp.42.1'] output: sig.inp s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05680037143658, 26.100731652193279, 26.164205089031441, 26.165182353044472, 26.125032431018369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:24.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1608minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88354724 -27.00169058 -26.85428449 -26.85428574 -26.88014934] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24966276449 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.43.1'] saverage.py -o sig.inp sig.inp.43.1 files to average over: ['sig.inp.43.1'] output: sig.inp s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05711925425857, 26.099979863075809, 26.164042473401459, 26.164390711891109, 26.125799942244448] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88435525 -27.00348874 -26.85524638 -26.85524767 -26.88199424] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24733537729 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.44.1'] saverage.py -o sig.inp sig.inp.44.1 files to average over: ['sig.inp.44.1'] output: sig.inp s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056984619418841, 26.100806174580931, 26.165163781885209, 26.16507882527327, 26.125473339294292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.03system 0:23.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88470406 -27.00268484 -26.85535108 -26.8553524 -26.88117999] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24963332738 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.45.1'] saverage.py -o sig.inp sig.inp.45.1 files to average over: ['sig.inp.45.1'] output: sig.inp s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05736219703148, 26.10072291290528, 26.16459616023884, 26.165181448969829, 26.125538338830768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:23.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88395355 -27.00117197 -26.85431793 -26.85431921 -26.87966514] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24902792993 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.46.1'] saverage.py -o sig.inp sig.inp.46.1 files to average over: ['sig.inp.46.1'] output: sig.inp s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05801841522462, 26.10134448007647, 26.164829533682131, 26.16561307728626, 26.126217654584419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:23.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88292828 -27.00164447 -26.85380072 -26.85380198 -26.88012359] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24904104671 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.47.1'] saverage.py -o sig.inp sig.inp.47.1 files to average over: ['sig.inp.47.1'] output: sig.inp s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057077756042801, 26.099232114580399, 26.16363355389775, 26.164479077934189, 26.126473975418961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:23.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88160875 -27.00152618 -26.8526946 -26.85269585 -26.88009819] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24743311356 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.48.1'] saverage.py -o sig.inp sig.inp.48.1 files to average over: ['sig.inp.48.1'] output: sig.inp s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053204067725449, 26.09637956538495, 26.16148644413083, 26.16190191368797, 26.122895501285321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:23.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1626minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88245129 -27.00054765 -26.85317676 -26.85317806 -26.87900507] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24451116721 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.49.1'] saverage.py -o sig.inp sig.inp.49.1 files to average over: ['sig.inp.49.1'] output: sig.inp s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# 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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [50000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055132352002541, 26.097280479208351, 26.161472211393171, 26.161344772359652, 26.123633658571251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:23.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1625minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=NaFeAs, indlt=NaFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=NaFeAs.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]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: NaFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: NaFeAs.dlt2 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= [-26.88290128 -27.00174663 -26.85360935 -26.85361068 -26.8803731 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24952301877 /home/yinzping/dmft_w2k_full/bin/sgather.py case=NaFeAs, 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]} 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.50.1'] saverage.py -o sig.inp sig.inp.50.1 files to average over: ['sig.inp.50.1'] output: sig.inp s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=NaFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05649167339844, 26.099799943043749, 26.163346128668309, 26.163665364114731, 26.12438023668977] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 72 -machinefile /tmp/56226.1.wp10/machines -port 21226 -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/yinzping/wien_111//x -f NaFeAs lcore mixer: /home/yinzping/wien_111//x -f NaFeAs mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f NaFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f NaFeAs lapw1