********------ 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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= 4 unit vectors (a,b,c) are 7.533446 7.533446 16.851261 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.25, 0.75, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.75, 0.25, 0.0] --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.39 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= [0.75, 0.75, 0.14940000000000001] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.25, 0.25, 0.85060000000000002] --------- Information about the current type ------------- aname= As1 Znuc= 33.0 Rmt= 2.12 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= [0.75, 0.75, 0.66349999999999998] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.25, 0.25, 0.33650000000000002] --------- Information about the current type ------------- aname= Sr1 Znuc= 38.0 Rmt= 2.32 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.25, 0.75, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -4 pos= [0.75, 0.25, 0.5] --------- Information about the current type ------------- aname= F 1 Znuc= 9.0 Rmt= 2.32 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 33.0, 33.0, 38.0, 38.0, 9.0, 9.0] 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 SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06512373391222, 26.09865174428721, 26.185509191089601, 26.185770725093459, 26.154141771482589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-26.9469829 -27.07279012 -26.88295941 -26.88295942 -26.89717323] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24281849813 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068547145699711, 26.08928220743643, 26.119182593324961, 26.11924288754107, 26.102363752425369] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03844463 -27.12653266 -26.9616083 -26.9616083 -26.95202713] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2616644294 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.163462443455959, 26.203953386402748, 26.22514079398022, 26.224977794521848, 26.1877665398424] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02495987 -27.14291048 -26.95692095 -26.95692094 -26.96831645] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26150175351 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17116459845715, 26.208074261290012, 26.235924320465269, 26.236573350211941, 26.202365035700041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02580205 -27.14812624 -26.95875254 -26.95875257 -26.9733663 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26810656358 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17859486458709, 26.221494162234549, 26.245962588181751, 26.247013840143271, 26.207296249620789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:55.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02577397 -27.14637283 -26.95869529 -26.95869534 -26.97119583] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27263201082 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18274624649958, 26.23031857020278, 26.254428398551038, 26.2547289068164, 26.210786009299849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.025463 -27.14843063 -26.95887532 -26.95887533 -26.97324435] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27496385099 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18667167572697, 26.233178010540581, 26.25710815388965, 26.25679446054189, 26.214007115456209] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.0267993 -27.14763305 -26.959648 -26.95964799 -26.97231243] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27431644181 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187828236031091, 26.233852240065701, 26.26031350962252, 26.26241306698164, 26.219401661400251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02805731 -27.15192666 -26.96196759 -26.96196768 -26.97667682] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2736636907 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19296022881846, 26.24077228750474, 26.2650595431227, 26.264927844881299, 26.221018244140438] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02841029 -27.14656651 -26.96057551 -26.96057551 -26.97136518] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27887804362 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1914121879555, 26.23967515952425, 26.265902852513879, 26.26588639538404, 26.221604681638571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03164662 -27.15232528 -26.96470083 -26.96470083 -26.97716167] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27149088057 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188913770455098, 26.234872976803711, 26.263383871292049, 26.263010422111751, 26.221015422944639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03393922 -27.15610817 -26.96736357 -26.96736356 -26.9809764 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27233021587 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194856233754098, 26.241943781034379, 26.267786369312329, 26.267446421809609, 26.224460775694439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02761472 -27.15149825 -26.96156469 -26.96156467 -26.9764241 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27585792975 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19136558599104, 26.23843931228668, 26.264051473008539, 26.265265548778601, 26.221355033526489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03213667 -27.15280724 -26.96494758 -26.96494763 -26.9774194 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27205939369 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19229168888381, 26.239842536744781, 26.267760072427489, 26.267871533458059, 26.224188198527191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03584221 -27.15625311 -26.96866349 -26.96866349 -26.98099548] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27518435736 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19372485783483, 26.240996588388299, 26.26712305463754, 26.267296654454022, 26.223687429430129] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03631226 -27.1567917 -26.96915944 -26.96915945 -26.98165325] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27525373338 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187890631669159, 26.235283699680011, 26.264662089905951, 26.26519730022483, 26.221511142101349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03810096 -27.15839833 -26.97103374 -26.97103376 -26.98275153] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27740592233 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195580777919879, 26.24263783965716, 26.268940369280859, 26.268628505857489, 26.225562922317721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03597742 -27.15857711 -26.96941364 -26.96941363 -26.98316274] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27745512446 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196678918455, 26.244312281395409, 26.270096508652969, 26.270274415868929, 26.226405359099889] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03615262 -27.15635147 -26.96905234 -26.96905234 -26.98096943] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27597843994 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19626644533453, 26.242881066548691, 26.26934805810814, 26.270128824195901, 26.227411468010668] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.0332171 -27.15787932 -26.96714921 -26.96714925 -26.98254056] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27841417149 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19639749934759, 26.242758708596199, 26.26990751493457, 26.270096144828909, 26.227451457994039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03098283 -27.15513895 -26.96480001 -26.96480002 -26.97986356] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.270919621 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.189330137322099, 26.23404793382484, 26.264610161732829, 26.26295837470002, 26.2233644410591] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0.02system 0:47.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03695471 -27.15960993 -26.97021977 -26.9702197 -26.98441919] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.275652725 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195472885143779, 26.24008259074677, 26.267589985489622, 26.268183259664351, 26.227723004757909] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03174167 -27.15655411 -26.96563494 -26.96563496 -26.98146611] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27641039638 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19156569064932, 26.238003078442858, 26.26676217880749, 26.265165034958081, 26.223439813198951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03280263 -27.15453138 -26.96616794 -26.96616788 -26.9793257 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27543613873 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194201202583461, 26.24047192190389, 26.264871456199121, 26.26559796727005, 26.222656674584879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02777249 -27.15067515 -26.9613726 -26.96137263 -26.97570372] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27164774139 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.187929236303439, 26.23454329869665, 26.262370744086379, 26.26395026458745, 26.2199361577626] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03222649 -27.15131519 -26.96473392 -26.96473398 -26.97633699] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2749244644 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196330440582191, 26.242882678712199, 26.268022496129941, 26.268183430570311, 26.22513073338617] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03116019 -27.15114864 -26.96397155 -26.96397156 -26.97589191] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27333464215 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190060264527979, 26.23703318362308, 26.265437836469861, 26.265885712331482, 26.222450491634248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03598979 -27.15697536 -26.96915816 -26.96915818 -26.98175302] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27441895003 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193501023868279, 26.241821175627042, 26.267058823615631, 26.266911823312181, 26.22233555445958] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03353957 -27.15478521 -26.96671013 -26.96671012 -26.97953275] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27373512538 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19240780990539, 26.240182839168799, 26.26641540866127, 26.26702885909182, 26.222585027219761] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03451198 -27.15452346 -26.96741351 -26.96741354 -26.97926901] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27812139338 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194531836145561, 26.240636697708052, 26.266806361774101, 26.266589058452059, 26.224393791036391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03458119 -27.15616741 -26.96786528 -26.96786527 -26.98094001] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27631859277 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196849204502371, 26.243622748839261, 26.268595900489551, 26.26937158608056, 26.22628346742502] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03028405 -27.15353061 -26.96383969 -26.96383972 -26.97834148] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27328187628 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191446890573481, 26.236009131840721, 26.2638018982014, 26.264465447532, 26.22371533743895] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03343498 -27.15266701 -26.96610748 -26.9661075 -26.97757627] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.277367837 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194109872782271, 26.240385663832189, 26.26970628380975, 26.26936685159983, 26.227272238709681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03489101 -27.15450234 -26.96763956 -26.96763954 -26.97925021] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27429046971 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.196008991637189, 26.244563162287999, 26.269273060607091, 26.2702197476655, 26.225424510692289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03595467 -27.15854728 -26.9691473 -26.96914734 -26.98296067] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27760715254 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198943555850029, 26.246629344768579, 26.272732089713831, 26.272060027337801, 26.228646526300221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03302998 -27.15522908 -26.96634147 -26.96634144 -26.97990301] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27374501487 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.193995811446779, 26.243262727376401, 26.269932003747879, 26.269380583587129, 26.224091768239379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03258151 -27.15326747 -26.96565243 -26.96565241 -26.97784627] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27359477118 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194817620237121, 26.24417381351034, 26.269904484585641, 26.269488378059499, 26.224116498114729] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03204702 -27.15447592 -26.96558365 -26.96558364 -26.9791403 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27627167743 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194245819111462, 26.239438843923718, 26.26632809388245, 26.26577007407359, 26.225100808956309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02820552 -27.15432312 -26.96258654 -26.96258651 -26.97926252] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27254271998 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19014566280455, 26.237406157747628, 26.26569840913114, 26.264865916223901, 26.22192922448955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02917952 -27.14921413 -26.96210882 -26.96210879 -26.97409463] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27438816837 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19146087072086, 26.239949274440558, 26.26591273216939, 26.26439953655963, 26.220729686697268] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03142409 -27.15187036 -26.96439526 -26.9643952 -26.97657301] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2778517013 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190448702671251, 26.23910156541778, 26.266852028743461, 26.266976032554879, 26.222265589789838] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02987202 -27.15281733 -26.96358502 -26.96358502 -26.97748862] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27550556292 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.188796579016749, 26.23515812316769, 26.263544193505851, 26.26297206677987, 26.220966542917051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.02981396 -27.15134374 -26.96307178 -26.96307175 -26.9762727 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27598209769 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.18815457209023, 26.233520010565361, 26.262740026406391, 26.263193145279018, 26.22215235398366] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03162864 -27.15395584 -26.96496691 -26.96496692 -26.9789854 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27388704755 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194437333466229, 26.24022549641359, 26.264584241575111, 26.264874590148331, 26.222759298244132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.0298922 -27.15108018 -26.96308941 -26.96308942 -26.97601919] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27512716084 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.191286363612861, 26.237703009903701, 26.264673537762889, 26.26294102129949, 26.22148099274543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:49.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03126449 -27.15440671 -26.96477775 -26.96477768 -26.9791271 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27315782927 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.192210785515179, 26.241991743665299, 26.26627983556433, 26.267651723656218, 26.220694810373811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:47.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03304052 -27.15252468 -26.96590835 -26.9659084 -26.97692293] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27697617359 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.190368127813048, 26.237138451563141, 26.265557480858451, 26.266322245953141, 26.22332258961702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03978523 -27.16264713 -26.97302092 -26.97302095 -26.98724844] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27794304801 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201690213761211, 26.248814546949021, 26.271791462839939, 26.27286271999381, 26.228832739792399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:48.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03946642 -27.15875954 -26.97199349 -26.97199353 -26.98320832] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27710627095 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.197524752241531, 26.243980170177419, 26.272176699521498, 26.272304426149141, 26.22977864376611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03975381 -27.16177484 -26.97289111 -26.97289111 -26.98632308] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27456745373 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF 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': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], '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': [20000000, '# 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=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199621340638341, 26.246897228383752, 26.272641582867632, 26.272795080888599, 26.228953287279811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -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 0:46.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=SrFeAsF, indlt=SrFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=SrFeAsF.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: SrFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: SrFeAsF.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= [-27.03747604 -27.15908367 -26.97066159 -26.97066159 -26.98374296] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27557974861 /home/yinzping/dmft_w2k_full/bin/sgather.py case=SrFeAsF, 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= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=SrFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.195122245056609, 26.243642892595471, 26.27059590618255, 26.27101032948238, 26.226199588126931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/2445.1.wp10/machines -port 22445 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f SrFeAsF lcore mixer: /home/yinzping/wien_111//x -f SrFeAsF mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f SrFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f SrFeAsF lapw1