********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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= 3 unit vectors (a,b,c) are 7.488043 7.488043 24.598197 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= -2 --------- Information about the current type ------------- aname= Ba Znuc= 56.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.5, 0.0, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.5, 0.0, 0.75] --------- Information about the current type ------------- aname= Fe 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 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.0, 0.0, 0.35449999999999998] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.0, 0.0, 0.64549999999999996] --------- Information about the current type ------------- aname= As 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]] ----------------------------------------------------------- Z= [56.0, 26.0, 26.0, 33.0, 33.0] 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_axis/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_axis/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_axis/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 Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142760626914221, 26.181556788168521, 26.22072456634826, 26.220917117845929, 26.184522396651349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06875423 -27.1421032 -26.93895923 -26.93895923 -26.96465786] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2462574836 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075040483764031, 26.098770617419792, 26.166862862587038, 26.164156654215748, 26.143817756256919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.10872893 -27.17145986 -26.9758326 -26.97583261 -26.99412229] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25422989686 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13772003643038, 26.173342775072591, 26.222059812787862, 26.222925373619901, 26.1882941194112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.0929449 -27.16597295 -26.96289532 -26.96289532 -26.98820956] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25425844189 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1472563395922, 26.18226108209765, 26.223105711764418, 26.220242327222689, 26.18900482181839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.09092706 -27.16251192 -26.96049427 -26.96049428 -26.98507325] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26645838982 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144591846797201, 26.180584019880779, 26.22328304733329, 26.221435435073769, 26.18855301922342] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:29.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.08938723 -27.16108086 -26.95910256 -26.95910256 -26.98377264] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26590218282 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151380235318069, 26.191200160994029, 26.229183993724121, 26.228360888487071, 26.190865457041738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.08282964 -27.15525703 -26.95284068 -26.95284068 -26.97775925] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26308356271 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13928008582123, 26.175787876091231, 26.221277228292191, 26.221918254524351, 26.1880236346727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.084219 -27.15864785 -26.95464537 -26.95464537 -26.98132628] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26619810269 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146447716361742, 26.1835812391916, 26.22448456735302, 26.225283233257318, 26.190024717087571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.08186745 -27.15453227 -26.95178675 -26.95178675 -26.97699556] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26412768155 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146574311041899, 26.183810681404431, 26.224901877895629, 26.225325655929819, 26.19037807337271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.08032922 -27.15450018 -26.95073359 -26.95073359 -26.97701843] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26204475431 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148495238560589, 26.184593884043931, 26.224858688932152, 26.22435180994048, 26.19164662753704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07491717 -27.15354167 -26.94646713 -26.94646713 -26.97637838] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26352311205 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138209004240998, 26.17480945665071, 26.217250528742799, 26.219061308615132, 26.184347142287528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.0768951 -27.1499527 -26.94700701 -26.94700701 -26.97271247] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26538251286 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14274003334414, 26.180128008124921, 26.220782507371471, 26.219558415171932, 26.185322710137299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07342988 -27.14481203 -26.94319442 -26.94319443 -26.96770572] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26474334788 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140274145957662, 26.177114960919251, 26.21775153499469, 26.216515802578261, 26.182906604727261] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07322669 -27.14508655 -26.94312539 -26.94312539 -26.96771455] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26661934237 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14278219918236, 26.18080876416883, 26.220166347748549, 26.220242540526371, 26.184921937342398] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07101642 -27.14600708 -26.94179714 -26.94179714 -26.9685539 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26000501974 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13929677018027, 26.173575648543451, 26.21605697354676, 26.216135510569199, 26.184804159507362] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06942333 -27.14430779 -26.93989458 -26.93989458 -26.96718289] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26112046002 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134572383499041, 26.17257109253099, 26.216125857485771, 26.214328547670089, 26.17953579462657] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07077318 -27.14206206 -26.94069487 -26.94069488 -26.96449311] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26441778439 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136367310511471, 26.173037328444419, 26.214428234925329, 26.214084056242719, 26.18051586999912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:27.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06608861 -27.14244521 -26.93705993 -26.93705993 -26.96517135] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26152084231 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134946210231409, 26.172428078195441, 26.212891288719749, 26.21306405829403, 26.178054689524512] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06605973 -27.14078443 -26.93674789 -26.93674788 -26.96338465] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25711130849 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13072555348732, 26.168913412073021, 26.211220621504449, 26.213063624850061, 26.176315403028969] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.0681168 -27.14140281 -26.93850773 -26.93850772 -26.96409809] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25950255659 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134843238860711, 26.171435419910811, 26.212610310969929, 26.212401317075471, 26.178360751621049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:28.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06917594 -27.14154835 -26.93919915 -26.93919915 -26.96431849] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26041389044 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133461260282299, 26.172719215892741, 26.214248180908939, 26.214301053968011, 26.177231547130368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07214442 -27.14640339 -26.94290647 -26.94290647 -26.96883547] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26403059052 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133746899713181, 26.173812013870329, 26.21695008607773, 26.215510137974071, 26.178661541312731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:27.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07335647 -27.14612919 -26.94372032 -26.94372033 -26.96874828] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26172783765 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135489019624689, 26.175698187710172, 26.215594735414751, 26.215512886527431, 26.177756508417598] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06997859 -27.1432953 -26.94045987 -26.94045987 -26.96598765] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26335882889 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135723759012588, 26.17508592353008, 26.21399602319536, 26.21379966428723, 26.176824714496352] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:28.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07037277 -27.14475131 -26.9409249 -26.9409249 -26.96733298] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26314332885 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13256896370622, 26.171683119351439, 26.214065523821759, 26.215401429034099, 26.17833098261292] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07120466 -27.1462851 -26.94208875 -26.94208874 -26.96899055] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26517092873 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139775499883459, 26.177080318000169, 26.215766825452121, 26.214151322237232, 26.18023001165831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06505973 -27.13972309 -26.935573 -26.93557301 -26.96242475] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26159838171 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133749444968341, 26.171600331509001, 26.213266201926309, 26.213284955467021, 26.17794015736386] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:29.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06499302 -27.13974819 -26.93573795 -26.93573795 -26.96255183] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26038563626 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13074160367081, 26.168287449171231, 26.209615445879312, 26.208507940193979, 26.173814059353301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07195016 -27.14137618 -26.94111981 -26.94111981 -26.9640453 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2518249571 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137640432860199, 26.173901887907871, 26.21441234484233, 26.214898017980762, 26.180736995881201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:28.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07026291 -27.14244732 -26.94024508 -26.94024508 -26.96541552] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26063697852 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139502886665131, 26.174933612055789, 26.215069182720558, 26.214209825947592, 26.181880455164169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1138minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06689375 -27.14200989 -26.93752825 -26.93752825 -26.96497351] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25848423218 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130595133427679, 26.171465003879518, 26.21223381628198, 26.21359626190425, 26.174121884261709] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07215557 -27.13930339 -26.94113618 -26.94113618 -26.96213313] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26643956198 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137491544100151, 26.177979912099811, 26.217292381562679, 26.217252392733311, 26.17903010671494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06864998 -27.14252826 -26.9392059 -26.9392059 -26.96515241] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.263886052 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136318861426162, 26.171964686618839, 26.212032919921921, 26.212238365172631, 26.178938122052671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07276281 -27.14661963 -26.94295172 -26.94295172 -26.96920759] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26574605608 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139562930951481, 26.17709123720649, 26.21453983787455, 26.215731911908598, 26.17970173031344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07245572 -27.1424697 -26.94169736 -26.94169736 -26.96496412] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26300590874 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137065104824771, 26.174709586685861, 26.215890393718649, 26.21640767041465, 26.181077627653131] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:32.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07236786 -27.14369908 -26.94217588 -26.94217588 -26.9664158 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26190294582 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13655148961583, 26.17359480506693, 26.21523697490791, 26.215060750929631, 26.180603354045051] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:27.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07017512 -27.14405124 -26.94063457 -26.94063457 -26.96670457] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2591479354 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133765313979421, 26.17195746759295, 26.214770986650361, 26.214252385606791, 26.17908042359452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06982006 -27.1421614 -26.93976349 -26.93976349 -26.96463877] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26308162038 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130264841537119, 26.167187554440108, 26.210186559475961, 26.20993587918236, 26.17570227296169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07355816 -27.14606822 -26.94348002 -26.94348002 -26.96876008] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26250414953 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140029366057909, 26.177160387369941, 26.216103259430231, 26.214929588702329, 26.180620761055579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:27.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06980087 -27.14338647 -26.94002738 -26.94002738 -26.96604737] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26167832195 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136637131369241, 26.174137645400378, 26.216567895632991, 26.215773824877839, 26.181228050714989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06638485 -27.14056015 -26.93719067 -26.93719067 -26.96341105] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25936235534 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134743451375769, 26.172109678414319, 26.211533801108249, 26.211467956770932, 26.17635456354698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06958411 -27.14099565 -26.93940232 -26.93940232 -26.9636421 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25781110357 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125944266005099, 26.16381796599741, 26.2097473464544, 26.20936313559827, 26.174303153584589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07560013 -27.1471673 -26.94544204 -26.94544204 -26.96982626] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26450833948 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103648029624, 26.175991808534789, 26.21460925645075, 26.21536952250991, 26.182704266111489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07252695 -27.14712729 -26.94282705 -26.94282705 -26.96988036] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26145460342 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138322983578679, 26.174524103930811, 26.215611415837159, 26.216605839338062, 26.1826853502197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.06885395 -27.14279759 -26.93924685 -26.93924684 -26.96571828] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26212009916 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130922338740412, 26.165794453963851, 26.20975264367166, 26.209848446255151, 26.177059166319019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.0739693 -27.14344065 -26.94320529 -26.94320529 -26.96622753] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26256851166 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14065399343766, 26.177109548210321, 26.215507982283128, 26.215460346639251, 26.181107647776031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07184414 -27.14269301 -26.94148558 -26.94148558 -26.96547154] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26365214408 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139342777285179, 26.175233052184701, 26.217218229537419, 26.216521338686778, 26.18379205189084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.0707049 -27.14493935 -26.94105335 -26.94105335 -26.96767206] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26321022389 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133659382389919, 26.17000616125004, 26.21202337622378, 26.210497092665619, 26.17759339174653] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07426568 -27.14698972 -26.94420712 -26.94420712 -26.96971579] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2621282366 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1370944741379, 26.173545035417639, 26.21538234025417, 26.214983626826651, 26.181001994084671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07607895 -27.14666658 -26.94560387 -26.94560387 -26.96927845] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26306978661 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [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_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141275785670341, 26.1789154935766, 26.220340970643889, 26.220372417029189, 26.185243968098359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/18802.1.wp08/machines -port 23802 -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 0:27.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis/bin/sjoin.py -m 1.0 case=Ba122, indlt=Ba122.dlt?, outdlt=imp.?/Delta.imp, inE=Ba122.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: Ba122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ba122.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= [-27.07741955 -27.14955033 -26.94719098 -26.94719098 -26.97238113] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26424689703 /home/yinzping/dmft_w2k_axis/bin/sgather.py case=Ba122, 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= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1 /home/yinzping/dmft_w2k_axis/bin/ssplit.py -n 150 -t 300 case=Ba122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147737450408759, 26.18406967093814, 26.221805990429651, 26.220951266037979, 26.187611956853509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/18802.1.wp08/machines -port 23802 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ba122 lcore mixer: /home/yinzping/wien_111//x -f Ba122 mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ba122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ba122 lapw1