********------ 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 7.317022 7.317022 22.166496 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, 0.63349999999999995] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.0, 0.0, 0.36649999999999999] --------- Information about the current type ------------- aname= As1 Znuc= 33.0 Rmt= 2.08 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= Ca1 Znuc= 20.0 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, 20.0] 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 Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266895982724879, 26.302946054545579, 26.280331482823311, 26.279520136533449, 26.243511503052741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11361129 -27.18389701 -27.04460255 -27.04460252 -27.05020094] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26364624797 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17804157695495, 26.19883846662373, 26.21422256140362, 26.21660949620361, 26.193791467295132] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.14504431 -27.20883787 -27.07527298 -27.07527307 -27.07587578] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27392778889 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.249523444611249, 26.280865997823931, 26.27546259504599, 26.27706012119743, 26.244286067466469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.12253189 -27.19892525 -27.05507749 -27.05507755 -27.06507669] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28112037922 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258138121867521, 26.291324474950631, 26.27145344401022, 26.27364674577943, 26.239359697733381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:24.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.12046297 -27.19356747 -27.05208707 -27.05208716 -27.05961262] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2811443014 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264996549140051, 26.299447799616189, 26.27785716561408, 26.27789546505781, 26.243367276003941] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:25.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11541264 -27.18851424 -27.046985 -27.046985 -27.0545925 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28424233354 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25611273567457, 26.290157362000802, 26.273018272959678, 26.271051069392168, 26.23827411810446] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11748319 -27.18873882 -27.04862457 -27.0486245 -27.05490559] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28434746023 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26367199881356, 26.300076289369649, 26.276394171939661, 26.276658658774942, 26.240210971586659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:22.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11157946 -27.18744247 -27.04387481 -27.04387482 -27.05338879] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28055020801 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.256068618324491, 26.291037694097241, 26.270891490601301, 26.269212977591138, 26.235272723175701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11301969 -27.18074533 -27.04328269 -27.04328263 -27.04680633] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28365308865 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25753905797071, 26.290176083011669, 26.270549207538711, 26.270157900254389, 26.237741166690661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.1157812 -27.1868361 -27.04668356 -27.04668355 -27.05294748] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28478782086 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.264322269817821, 26.2956539715221, 26.274600629395959, 26.274143084709021, 26.243497436920421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:26.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11498961 -27.18582866 -27.04589062 -27.04589061 -27.05206317] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28537906474 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265288049073689, 26.298705950980199, 26.27633875791712, 26.275671033561409, 26.243005818737629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:22.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11401727 -27.18551546 -27.04508799 -27.04508797 -27.05164841] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27930737249 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25433798607104, 26.29124100540167, 26.272695638645111, 26.271537752695661, 26.23567789362929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:23.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11367721 -27.1851925 -27.04515023 -27.04515018 -27.0512625 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28125828796 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25516599551506, 26.29077834247509, 26.271167833980101, 26.27098839348406, 26.235695776492118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11548469 -27.18747121 -27.04677776 -27.04677776 -27.05354106] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28300869326 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261395091821399, 26.29389571697903, 26.271235609237799, 26.272557909275331, 26.239712964787721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11262452 -27.18517888 -27.04385195 -27.043852 -27.05139853] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28020365116 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26338683801907, 26.29723175487511, 26.274318386386671, 26.2728784390215, 26.239859321272281] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:25.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11348205 -27.18305463 -27.04404309 -27.04404303 -27.04913177] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28466484813 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261172752460489, 26.294939595628762, 26.2736547523557, 26.2744192915812, 26.240710387249621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11274047 -27.18507528 -27.04397063 -27.04397066 -27.05120256] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2795139306 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.260247764229511, 26.293603095948431, 26.273991772835011, 26.272310816298301, 26.2401505834952] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11357379 -27.1856286 -27.04478541 -27.04478535 -27.05189938] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27945057272 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26041645518999, 26.294953305998089, 26.272820330267251, 26.272987280699649, 26.23878264118429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0.05system 0:23.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11407363 -27.18547553 -27.04521144 -27.04521145 -27.05157793] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28620993461 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266505524301611, 26.301173395560589, 26.276864649982819, 26.27666913496784, 26.242295555616408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11109822 -27.18353163 -27.04253371 -27.0425337 -27.04985043] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28298935133 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26289240512191, 26.295665517846, 26.27413193108562, 26.273082181356809, 26.24103104976097] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:22.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11295937 -27.18404713 -27.04391005 -27.04391001 -27.05024079] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28739197343 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263023694280701, 26.296249057279731, 26.275482610252531, 26.274813517016121, 26.24229214594126] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11241238 -27.18011238 -27.04261827 -27.04261825 -27.04649463] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28211087548 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, 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= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.258914641885461, 26.291746627314911, 26.27189735632642, 26.271071350956241, 26.238943991491642] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:25.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11338947 -27.18473101 -27.04452365 -27.04452362 -27.05104081] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28186256461 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.1 files to average over: ['sig.inp.22.1'] output: sig.inp s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26166416887818, 26.296201148315941, 26.27280193191093, 26.272663086561781, 26.238491117540121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11194806 -27.18378764 -27.04313355 -27.04313355 -27.04993569] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28623693372 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.1 files to average over: ['sig.inp.23.1'] output: sig.inp s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262210311744209, 26.29387216399267, 26.27225490192501, 26.271797723384509, 26.241009594708029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11275831 -27.18612096 -27.0441505 -27.04415049 -27.05231675] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27969909292 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.1 files to average over: ['sig.inp.24.1'] output: sig.inp s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265042632317481, 26.300844887362171, 26.27752279655007, 26.277140687367609, 26.241428374384849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11017464 -27.17889665 -27.04076084 -27.04076082 -27.04496326] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28268212151 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.1 files to average over: ['sig.inp.25.1'] output: sig.inp s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.25765442229164, 26.293431805377701, 26.273023127742618, 26.2737585559222, 26.237762640391431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0.06system 0:21.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.10831656 -27.18114782 -27.03985024 -27.03985027 -27.04748179] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27431689243 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.1 files to average over: ['sig.inp.26.1'] output: sig.inp s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259432205872962, 26.293465157068368, 26.271064982942178, 26.269685067258521, 26.236614693594699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.1096684 -27.18102531 -27.04060174 -27.04060169 -27.0471661 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2846644539 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.1 files to average over: ['sig.inp.27.1'] output: sig.inp s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259326234997779, 26.292308647056469, 26.270619181985559, 26.271615164764949, 26.238444341914459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:22.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11176267 -27.18349068 -27.04302948 -27.04302951 -27.04996523] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28504815966 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.1 files to average over: ['sig.inp.28.1'] output: sig.inp s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26271329568587, 26.296648306851989, 26.272995527925818, 26.272176458787129, 26.23892312781604] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:23.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11737352 -27.18819986 -27.04798847 -27.04798844 -27.05424697] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28238142594 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.1 files to average over: ['sig.inp.29.1'] output: sig.inp s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266352389886048, 26.297189377927321, 26.275150862384191, 26.27704076235516, 26.245677948832029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.02system 0:22.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11931531 -27.18787054 -27.0495469 -27.04954697 -27.05430653] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27589498548 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.1 files to average over: ['sig.inp.30.1'] output: sig.inp s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269426760871561, 26.303612338514331, 26.28114894839894, 26.281176688388818, 26.247481585882401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:22.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11614903 -27.18945552 -27.04762778 -27.04762778 -27.0554153 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26615066076 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.31.1'] saverage.py -o sig.inp sig.inp.31.1 files to average over: ['sig.inp.31.1'] output: sig.inp s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.255880755001449, 26.288330881799649, 26.27310400785522, 26.27000166179851, 26.239538178977789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.12063827 -27.19190122 -27.05184963 -27.05184951 -27.05800791] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27131480222 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.32.1'] saverage.py -o sig.inp sig.inp.32.1 files to average over: ['sig.inp.32.1'] output: sig.inp s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.262677672451439, 26.29777393187571, 26.27638649502396, 26.27600877745412, 26.240930711609462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.12188081 -27.18967179 -27.05203152 -27.05203151 -27.05542041] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27759566881 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.33.1'] saverage.py -o sig.inp sig.inp.33.1 files to average over: ['sig.inp.33.1'] output: sig.inp s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.261294958799962, 26.29475007091558, 26.27384628256819, 26.275104051828819, 26.241321188045479] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:22.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.1196797 -27.18918653 -27.05034554 -27.05034559 -27.05529674] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28479752789 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.34.1'] saverage.py -o sig.inp sig.inp.34.1 files to average over: ['sig.inp.34.1'] output: sig.inp s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263693529179971, 26.29740032099005, 26.275790084583839, 26.276897769134539, 26.24320699133299] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11684504 -27.1886606 -27.04804508 -27.04804512 -27.05490087] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27897287151 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.35.1'] saverage.py -o sig.inp sig.inp.35.1 files to average over: ['sig.inp.35.1'] output: sig.inp s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.268805560373622, 26.303402516350541, 26.27905581148741, 26.27958214045611, 26.245171724754229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:22.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11248376 -27.18412009 -27.04367806 -27.04367808 -27.05027731] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28042851875 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.36.1'] saverage.py -o sig.inp sig.inp.36.1 files to average over: ['sig.inp.36.1'] output: sig.inp s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26388736161384, 26.29521727856438, 26.27373495198087, 26.274607201385511, 26.243423232041021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:22.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11401069 -27.18469502 -27.04488161 -27.04488165 -27.0511172 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27992603523 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.37.1'] saverage.py -o sig.inp sig.inp.37.1 files to average over: ['sig.inp.37.1'] output: sig.inp s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259987883923429, 26.294394164352681, 26.27343879321263, 26.273340957889861, 26.238993793586381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11801039 -27.18809052 -27.04877477 -27.04877477 -27.05403515] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27693638728 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.38.1'] saverage.py -o sig.inp sig.inp.38.1 files to average over: ['sig.inp.38.1'] output: sig.inp s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263382499873639, 26.29670091205816, 26.275868397023221, 26.27507545560081, 26.242358170842781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11944345 -27.19006717 -27.0502622 -27.05026217 -27.05602024] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28156698666 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.39.1'] saverage.py -o sig.inp sig.inp.39.1 files to average over: ['sig.inp.39.1'] output: sig.inp s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26445273502171, 26.297030459953952, 26.275669408961189, 26.276368921051169, 26.243894901493569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11863965 -27.19156254 -27.04992218 -27.04992221 -27.05777886] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2841729323 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.40.1'] saverage.py -o sig.inp sig.inp.40.1 files to average over: ['sig.inp.40.1'] output: sig.inp s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.269523984017258, 26.3036109639174, 26.278899515883069, 26.279853447592998, 26.245581104647108] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:22.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11611784 -27.18643927 -27.04688719 -27.04688723 -27.05242941] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28572592347 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.41.1'] saverage.py -o sig.inp sig.inp.41.1 files to average over: ['sig.inp.41.1'] output: sig.inp s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.265727028534371, 26.295667950827099, 26.275600078417291, 26.275177692064521, 26.24549414148953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.1202605 -27.18856491 -27.05030024 -27.05030022 -27.0547283 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28585060277 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.42.1'] saverage.py -o sig.inp sig.inp.42.1 files to average over: ['sig.inp.42.1'] output: sig.inp s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26501129916716, 26.298302672746239, 26.278940237467861, 26.278495102510121, 26.245899865737481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:22.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.12122791 -27.19244349 -27.05229123 -27.05229121 -27.05844292] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28350823776 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.43.1'] saverage.py -o sig.inp sig.inp.43.1 files to average over: ['sig.inp.43.1'] output: sig.inp s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.271401549186191, 26.304978972698251, 26.281481724087499, 26.281943487709729, 26.24829546316975] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11723665 -27.18727623 -27.04786588 -27.0478659 -27.05346605] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28227013906 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.44.1'] saverage.py -o sig.inp sig.inp.44.1 files to average over: ['sig.inp.44.1'] output: sig.inp s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.263357066354711, 26.29824340433429, 26.277796697286341, 26.277039408479489, 26.242939818721741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11800469 -27.1869377 -27.04853566 -27.04853563 -27.05304698] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28024815921 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.45.1'] saverage.py -o sig.inp sig.inp.45.1 files to average over: ['sig.inp.45.1'] output: sig.inp s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.266433048093919, 26.301978212421741, 26.278601763003071, 26.279567279984441, 26.24362750279343] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:22.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11396349 -27.18723034 -27.04553117 -27.04553121 -27.05304277] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27943648726 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.46.1'] saverage.py -o sig.inp sig.inp.46.1 files to average over: ['sig.inp.46.1'] output: sig.inp s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26195651168921, 26.294819592843719, 26.273425311886111, 26.274202855839931, 26.24122241029972] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:22.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11601686 -27.18456069 -27.04622704 -27.04622707 -27.05109715] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28332903978 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.47.1'] saverage.py -o sig.inp sig.inp.47.1 files to average over: ['sig.inp.47.1'] output: sig.inp s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26747248333302, 26.299951311135018, 26.277570338538752, 26.27500455513395, 26.244540162209841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:21.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11533718 -27.18977502 -27.04693114 -27.04693104 -27.05606179] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2817539361 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.48.1'] saverage.py -o sig.inp sig.inp.48.1 files to average over: ['sig.inp.48.1'] output: sig.inp s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.270720294888399, 26.30348304786121, 26.27902029797621, 26.278435240274529, 26.246489882280091] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -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 0:22.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11390806 -27.18485566 -27.0447278 -27.04472778 -27.05111538] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28079779038 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.49.1'] saverage.py -o sig.inp sig.inp.49.1 files to average over: ['sig.inp.49.1'] output: sig.inp s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 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=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.259705922204461, 26.292086257298251, 26.273457839426911, 26.27435091007116, 26.241631803659111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:22.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=Ca122, indlt=Ca122.dlt?, outdlt=imp.?/Delta.imp, inE=Ca122.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: Ca122.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: Ca122.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= [-27.11676953 -27.1892913 -27.04810494 -27.04810497 -27.05549346] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.28371386961 /home/yinzping/dmft_w2k_full/bin/sgather.py case=Ca122, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.50.1'] saverage.py -o sig.inp sig.inp.50.1 files to average over: ['sig.inp.50.1'] output: sig.inp s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=Ca122, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.26377958108613, 26.29651838281028, 26.27505547709583, 26.276760514785799, 26.243320447675629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/3827.1.wp10/machines -port 23827 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f Ca122 lcore mixer: /home/yinzping/wien_111//x -f Ca122 mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f Ca122 lapw0 lapw1: /home/yinzping/wien_111//x -f Ca122 lapw1