********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 3 unit vectors (a,b,c) are 7.415855 7.415855 23.365339 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.5, 0.0, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.0, 0.5, 0.25] --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.39 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.0, 0.0, 0.64000000000000001] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.0, 0.0, 0.35999999999999999] --------- Information about the current type ------------- aname= As1 Znuc= 33.0 Rmt= 2.12 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= -2 --------- Information about the current type ------------- aname= Sr1 Znuc= 38.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 33.0, 33.0, 38.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206437213401301, 26.242315378489749, 26.23955906158314, 26.239840152067149, 26.203896446203871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04424563 -27.13943967 -26.98951018 -26.9895102 -27.00447741] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25788080531 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130884243635538, 26.149701434802619, 26.178724956438611, 26.181294499960408, 26.16095377095947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.08160998 -27.16826614 -27.02458538 -27.02458554 -27.03386483] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26633877139 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.200827191362539, 26.230846523601691, 26.239724565478561, 26.239999177982959, 26.209039154499731] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:20.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.06425379 -27.16170616 -27.0097421 -27.00974212 -27.0261433 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2617630961 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206659104736861, 26.240215390379181, 26.241912521741021, 26.240587740013542, 26.208365053385581] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:20.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.05780242 -27.15409359 -27.00316271 -27.00316262 -27.01881692] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27153382573 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20288177686869, 26.236453338281478, 26.240165715883499, 26.238908860993899, 26.206665113850711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.05system 0:25.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.05170055 -27.14989032 -26.99764316 -26.99764308 -27.01484837] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27321462429 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20524447832225, 26.24008759185627, 26.238859373284701, 26.239444130719448, 26.204885739229521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:24.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.0454058 -27.14319907 -26.99129084 -26.99129088 -27.00834425] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26950734969 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202779667659001, 26.23705033202922, 26.235112258968059, 26.237322440773649, 26.20305233608109] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:20.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04489778 -27.14213572 -26.99054861 -26.99054875 -27.00723469] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2751946713 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203315527411419, 26.237074620008659, 26.236897840584628, 26.236196679158471, 26.20385949473124] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:22.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04576673 -27.14057817 -26.9907749 -26.99077486 -27.00556273] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27092686493 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.206967920539331, 26.24143569310521, 26.23819657628205, 26.238006505095608, 26.20429592386305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04581895 -27.13844147 -26.99032227 -26.99032226 -27.00351714] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27341890809 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20182087101573, 26.233978029358699, 26.23589328995369, 26.23692073185158, 26.205630537574748] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:30.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04514971 -27.14224731 -26.99089013 -26.9908902 -27.0075673 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27171374043 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20397734069979, 26.23878879115026, 26.236559536828779, 26.235945997696259, 26.202256065844679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04408339 -27.13991616 -26.98937001 -26.98936997 -27.0047418 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2709460889 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.203498328838229, 26.23752062157817, 26.237005392518459, 26.23745933959724, 26.20391807770379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:21.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1147minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.03978616 -27.13544161 -26.98529346 -26.98529349 -27.00083285] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26928509881 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.202144177982269, 26.234351680983789, 26.23343721257703, 26.232315717764969, 26.20195628969568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.03755424 -27.13607713 -26.98339912 -26.98339905 -27.00129271] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2718456471 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.198315938275272, 26.235616882130159, 26.235879270532742, 26.234144011059769, 26.198541951220442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.03715679 -27.13457247 -26.98320752 -26.98320741 -26.9996032 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26977919868 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1957488344826, 26.230986940456901, 26.231240820718089, 26.232638593620688, 26.197250262677681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.0368566 -27.13055176 -26.98186975 -26.98186984 -26.99583288] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26835511647 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.19072661699963, 26.22675018057787, 26.22844851076319, 26.23022784294788, 26.194438669638551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04122599 -27.1364639 -26.98668672 -26.98668684 -27.0015749 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27209102752 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.194523306389829, 26.2281759559115, 26.22908290015836, 26.228342996491161, 26.196057857761492] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:24.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04178656 -27.14030173 -26.98786959 -26.98786955 -27.00529194] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26954000693 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.199369264927711, 26.23218848935096, 26.231414796693649, 26.232118223015188, 26.199918020811229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:24.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04233859 -27.13866504 -26.98775354 -26.98775359 -27.00378994] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26946593018 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.20465494894502, 26.23801925529412, 26.23310404005435, 26.23409784196836, 26.201024127056879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04195869 -27.13760117 -26.98702846 -26.98702852 -27.00243214] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27079010115 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201443710639641, 26.236627762437891, 26.236249550692261, 26.236610126434261, 26.201885147113799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -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 0:21.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.04117039 -27.13715448 -26.98660273 -26.98660275 -27.0023441 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27328107275 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.201538518206849, 26.23498724005221, 26.232339607190511, 26.23330923024638, 26.200347332136559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:24.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Sr122, indlt=Sr122.dlt?, outdlt=imp.?/Delta.imp, inE=Sr122.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: Sr122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Sr122.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= [-27.0418721 -27.13885991 -26.98751885 -26.98751891 -27.0040438 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27184910228 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Sr122, 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= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Sr122 lcore mixer: /home/yinzping/wien_111//x -f Sr122 mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f Sr122 lapw0 lapw1: /home/yinzping/wien_111//x -f Sr122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Sr122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.204325198930729, 26.237753850924211, 26.235777036160581, 26.236684664879078, 26.20392429832426] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4741.1.wp10/machines -port 24741 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out