********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** max_dmft_iterations = 2 ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 7.625672 7.625672 16.517914 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.75, 0.25, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.25, 0.75, 0.5] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.4 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.25, 0.25, 0.6512] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.3488] --------- Information about the current type ------------- aname= As Znuc= 33.0 Rmt= 2.13 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.75, 0.25, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.25, 0.75, 0.0] --------- Information about the current type ------------- aname= O Znuc= 8.0 Rmt= 2.09 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.25, 0.25, 0.14154] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -4 pos= [0.75, 0.75, 0.85846] --------- Information about the current type ------------- aname= La Znuc= 57.0 Rmt= 2.36 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, 8.0, 8.0, 57.0, 57.0] 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_111/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_111/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_111/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079991173269054, 26.323668949925043, 26.29927134055383, 26.298100122314352, 26.097419998691571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9038464 -27.02883118 -26.84718152 -26.84715298 -26.83593225] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25843809815 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.044833922823749, 26.272425254340821, 26.274463726574169, 26.275345050871831, 26.092279504368161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:46.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90386473 -27.02888247 -26.84718982 -26.84716131 -26.83595461] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25972004131 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.1.2', 'sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.2 sig.inp.1.1 files to average over: ['sig.inp.1.2', 'sig.inp.1.1'] output: sig.inp s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059403119646191, 26.288522051451167, 26.277998692379654, 26.279223420546501, 26.092375150585671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.91030861 -27.03432052 -26.85332431 -26.85329574 -26.84172976] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27128047616 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08855224784303, 26.322248571799339, 26.289100769373711, 26.289913194107289, 26.098361632086991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:49.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.91029496 -27.03428638 -26.85331851 -26.85328992 -26.84171511] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26841702994 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.2.2', 'sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.2 sig.inp.2.1 files to average over: ['sig.inp.2.2', 'sig.inp.2.1'] output: sig.inp s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.088743237383383, 26.325456629265403, 26.292232710247355, 26.293207834227079, 26.099311651093458] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:55.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90568938 -27.03032867 -26.84865787 -26.84862933 -26.83750444] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27267379915 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081469278088662, 26.32358476398953, 26.294740095306931, 26.296891958397168, 26.09849727031698] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:46.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90569126 -27.03033088 -26.84865816 -26.84862962 -26.83750498] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27106781628 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.3.2', 'sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.2 sig.inp.3.1 files to average over: ['sig.inp.3.2', 'sig.inp.3.1'] output: sig.inp s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081652899437845, 26.322107427733915, 26.294433023436291, 26.296580323014734, 26.099761529893648] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90377554 -27.02930012 -26.84714735 -26.84711882 -26.83646037] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27577558352 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080154028193611, 26.321095112652429, 26.295541319302881, 26.296736653685219, 26.098719581112061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9037762 -27.02930116 -26.84714764 -26.84711911 -26.83646075] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26804832705 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.4.2', 'sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.2 sig.inp.4.1 files to average over: ['sig.inp.4.2', 'sig.inp.4.1'] output: sig.inp s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.082450850825978, 26.323745817565715, 26.295578990813048, 26.295929590030916, 26.097526654821799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90110296 -27.0250132 -26.84419424 -26.84416574 -26.83229432] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27103030161 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079799315507891, 26.317513907743621, 26.292700644166011, 26.29059001027024, 26.098937778858961] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:46.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90110445 -27.02501928 -26.84419485 -26.84416634 -26.83229667] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26862001159 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.5.2', 'sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.2 sig.inp.5.1 files to average over: ['sig.inp.5.2', 'sig.inp.5.1'] output: sig.inp s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077995063316749, 26.317087854639269, 26.292233608253248, 26.290925905847715, 26.097360831114877] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8997393 -27.02461426 -26.84309613 -26.84306764 -26.83198196] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27017197943 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075927662590249, 26.316176492595201, 26.293473951185579, 26.294328824467598, 26.099055540620199] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:47.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8997393 -27.024615 -26.84309563 -26.84306714 -26.83198095] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27513581148 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.6.2', 'sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.2 sig.inp.6.1 files to average over: ['sig.inp.6.2', 'sig.inp.6.1'] output: sig.inp s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074696264482483, 26.315953628839679, 26.292394019429231, 26.293660077647484, 26.096604644048885] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9009353 -27.02535803 -26.84411116 -26.84408268 -26.83270206] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2699124424 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080414428717251, 26.324530970184739, 26.291148976552432, 26.295751491036359, 26.09186220785644] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:47.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90093392 -27.02535005 -26.84411145 -26.844083 -26.83270148] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26755313163 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.7.2', 'sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.2 sig.inp.7.1 files to average over: ['sig.inp.7.2', 'sig.inp.7.1'] output: sig.inp s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080751292493531, 26.322985813491826, 26.292333196833908, 26.295673370361982, 26.095439570052172] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89809339 -27.02385581 -26.84166072 -26.84163227 -26.83118635] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26739061729 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081669518993429, 26.325407291157031, 26.293713699651651, 26.295811790049981, 26.094599796183459] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89809299 -27.02385355 -26.84166065 -26.8416322 -26.83118592] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26116065437 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.8.2', 'sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.2 sig.inp.8.1 files to average over: ['sig.inp.8.2', 'sig.inp.8.1'] output: sig.inp s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08005962930973, 26.32528265917902, 26.295523149455331, 26.297088088085466, 26.095081326138544] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8970402 -27.02234988 -26.84054043 -26.84051199 -26.82964914] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27075125199 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075399120327361, 26.32031857128905, 26.293107283209729, 26.292407909084801, 26.092410236334441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89704291 -27.02235522 -26.84054193 -26.8405135 -26.82965274] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26232472033 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.9.2', 'sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.2 sig.inp.9.1 files to average over: ['sig.inp.9.2', 'sig.inp.9.1'] output: sig.inp s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075428411765621, 26.318155115206643, 26.291288326263484, 26.291598395385464, 26.093274045233244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89701452 -27.02295007 -26.84063431 -26.84060586 -26.83019716] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26377538838 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076244696054701, 26.31608151010953, 26.288212421063172, 26.28863682405624, 26.09227426589301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8970151 -27.02295212 -26.84063494 -26.84060651 -26.83019871] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26422869916 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.10.2', 'sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.2 sig.inp.10.1 files to average over: ['sig.inp.10.2', 'sig.inp.10.1'] output: sig.inp s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07446640311813, 26.316148058598237, 26.289162036543978, 26.291240518435771, 26.092461377694107] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89688324 -27.02362711 -26.84064811 -26.84061968 -26.83089529] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27124709444 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072356254460839, 26.31568655063726, 26.288644023699579, 26.29204223547033, 26.091401151635381] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:47.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89688405 -27.02362779 -26.84064846 -26.84062004 -26.83089601] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26526271125 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.11.2', 'sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.2 sig.inp.11.1 files to average over: ['sig.inp.11.2', 'sig.inp.11.1'] output: sig.inp s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071859198854291, 26.314916179298592, 26.289936242720252, 26.291228651929359, 26.09236792424139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:54.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89826752 -27.0230104 -26.84155472 -26.84152628 -26.83040823] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26699864128 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08282019260993, 26.322377526151641, 26.289708055247011, 26.290545098495731, 26.094139501398569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89826357 -27.02300258 -26.84155344 -26.84152499 -26.83040514] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27042726443 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.12.2', 'sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.2 sig.inp.12.1 files to average over: ['sig.inp.12.2', 'sig.inp.12.1'] output: sig.inp s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07708554633178, 26.317335786670146, 26.289564263480564, 26.291452113993465, 26.093863159419477] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:54.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1367minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89848477 -27.02180302 -26.84137974 -26.8413513 -26.82925579] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27260908151 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07439095273908, 26.311597574129291, 26.287100584728741, 26.28804142610193, 26.094280754429111] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:48.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89848632 -27.02180861 -26.84138042 -26.84135197 -26.82925787] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26639506648 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.13.2', 'sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.2 sig.inp.13.1 files to average over: ['sig.inp.13.2', 'sig.inp.13.1'] output: sig.inp s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075326273160485, 26.312942794773917, 26.28921739691965, 26.287559247884282, 26.094189313793407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89844551 -27.02396494 -26.84190784 -26.84187937 -26.83134219] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26534152142 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077413884666399, 26.319700298827271, 26.29005145266327, 26.293898664322011, 26.092898217060139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:49.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89844413 -27.0239585 -26.84190725 -26.84187882 -26.83134013] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2649927664 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.14.2', 'sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.2 sig.inp.14.1 files to average over: ['sig.inp.14.2', 'sig.inp.14.1'] output: sig.inp s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076638773075572, 26.316406013673401, 26.289561598092497, 26.291308436482641, 26.093811031607331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90186304 -27.02509443 -26.84463697 -26.84460849 -26.83237795] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26786283901 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0807788784869, 26.32159508563393, 26.291715588507572, 26.294336509916651, 26.094326606993331] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:48.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90186102 -27.02508915 -26.84463607 -26.8446076 -26.83237547] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26651439718 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.15.2', 'sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.2 sig.inp.15.1 files to average over: ['sig.inp.15.2', 'sig.inp.15.1'] output: sig.inp s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081579511197887, 26.320569451454944, 26.290682587456281, 26.292142696974089, 26.095852662448845] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90130794 -27.02623497 -26.84440058 -26.8443721 -26.83346811] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26851071547 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078546304548329, 26.320234692742861, 26.293732710121951, 26.294198804100208, 26.096817207263079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:48.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90130825 -27.02623532 -26.84440024 -26.84437175 -26.8334674 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26680917754 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.16.2', 'sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.2 sig.inp.16.1 files to average over: ['sig.inp.16.2', 'sig.inp.16.1'] output: sig.inp s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078271823523849, 26.319373040988296, 26.29279674360783, 26.292996139975639, 26.096361482034602] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90213802 -27.02813057 -26.84565568 -26.84562717 -26.83538069] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26761806858 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084805155875319, 26.318889799091821, 26.291758928261519, 26.292835890687659, 26.102210546287171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:46.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90213518 -27.02813004 -26.84565412 -26.84562559 -26.83537791] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26954158839 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.17.2', 'sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.2 sig.inp.17.1 files to average over: ['sig.inp.17.2', 'sig.inp.17.1'] output: sig.inp s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083320436765923, 26.319304486786777, 26.29371140844264, 26.291964264785385, 26.100525940049373] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90117984 -27.0264675 -26.84451048 -26.84448196 -26.83385765] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26848182046 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077761649139319, 26.315134094537221, 26.289905097165889, 26.289170258824718, 26.096277871132571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:48.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90118302 -27.02647228 -26.84451232 -26.84448382 -26.83386174] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26055310366 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.18.2', 'sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.2 sig.inp.18.1 files to average over: ['sig.inp.18.2', 'sig.inp.18.1'] output: sig.inp s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076896077564122, 26.318321226310324, 26.291665276981554, 26.293374507563129, 26.094515492046888] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90201274 -27.02670722 -26.84522922 -26.84520074 -26.83395244] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27590862191 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083609206615758, 26.322158532954901, 26.293445775841381, 26.292255369813681, 26.097768848554189] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:46.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90200986 -27.02670292 -26.84522792 -26.84519941 -26.83394973] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26982956364 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.19.2', 'sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.2 sig.inp.19.1 files to average over: ['sig.inp.19.2', 'sig.inp.19.1'] output: sig.inp s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084232959700515, 26.324404296559646, 26.293894074124779, 26.294910761085752, 26.098463935801334] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89756933 -27.02315302 -26.84108182 -26.84105335 -26.83048987] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26784559479 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076028184137058, 26.32397328743426, 26.294882024554429, 26.29747408829996, 26.091180114103562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:49.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89757289 -27.02315449 -26.84108369 -26.84105526 -26.83049292] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26475676172 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.20.2', 'sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.2 sig.inp.20.1 files to average over: ['sig.inp.20.2', 'sig.inp.20.1'] output: sig.inp s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076411191959249, 26.321847739717441, 26.292346829051468, 26.29486451614034, 26.091754757354494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.03system 0:52.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89584818 -27.02185234 -26.83951915 -26.83949074 -26.82916699] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26577998306 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072145459991741, 26.31525794648099, 26.28886146916329, 26.290012936578421, 26.090248434359509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:49.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89585078 -27.02185906 -26.83952053 -26.83949212 -26.82917055] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26831793613 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.21.2', 'sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.2 sig.inp.21.1 files to average over: ['sig.inp.21.2', 'sig.inp.21.1'] output: sig.inp s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075234574184918, 26.316658154069994, 26.288521301965503, 26.291173972493688, 26.09178170517696] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8962531 -27.01962816 -26.83913902 -26.83911063 -26.82700411] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26556367904 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072971603873789, 26.314549962851778, 26.290668920649491, 26.289965721435049, 26.093804714201429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8962534 -27.01963013 -26.83913875 -26.83911032 -26.82700396] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26755544058 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.22.2', 'sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.2 sig.inp.22.1 files to average over: ['sig.inp.22.2', 'sig.inp.22.1'] output: sig.inp s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070905767729069, 26.31200511497277, 26.290920876563526, 26.289352845254541, 26.093414726251225] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89533275 -27.02186433 -26.83923717 -26.83920874 -26.82919589] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26706671907 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071820801973921, 26.314621573504649, 26.285517838119318, 26.28769758213415, 26.087927706566528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:46.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89533383 -27.02186252 -26.83923864 -26.83921024 -26.82919865] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26793068832 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.23.2', 'sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.2 sig.inp.23.1 files to average over: ['sig.inp.23.2', 'sig.inp.23.1'] output: sig.inp s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071226586838545, 26.314832911358234, 26.286318169548132, 26.289240729844725, 26.087622289977734] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89765885 -27.02083442 -26.84054823 -26.84051984 -26.82818865] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27169284413 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076995790166031, 26.31560658480025, 26.28781387716899, 26.289853281740811, 26.094322530352379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0.01system 0:49.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8976557 -27.02083267 -26.84054627 -26.84051785 -26.82818501] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27123576276 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.24.2', 'sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.2 sig.inp.24.1 files to average over: ['sig.inp.24.2', 'sig.inp.24.1'] output: sig.inp s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077866705114801, 26.316951325069986, 26.287787803918533, 26.290336632909771, 26.094022237189705] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89614608 -27.02175455 -26.83967881 -26.83965039 -26.82916659] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26757457385 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077536000291762, 26.32403036337071, 26.293027517606671, 26.2907031930024, 26.08966051375074] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:46.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89614604 -27.02174832 -26.83967914 -26.83965072 -26.82916629] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2723072416 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.25.2', 'sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.2 sig.inp.25.1 files to average over: ['sig.inp.25.2', 'sig.inp.25.1'] output: sig.inp s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079045167636664, 26.3223988752076, 26.29192367362257, 26.290752731071862, 26.091744094416747] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:54.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89560974 -27.01865207 -26.83839779 -26.83836938 -26.82601166] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26686979601 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074977348064781, 26.313975047497578, 26.28917581053549, 26.28946356915381, 26.094383933279641] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:49.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89561134 -27.01865998 -26.83839806 -26.83836964 -26.82601315] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25784053772 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.26.2', 'sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.2 sig.inp.26.1 files to average over: ['sig.inp.26.2', 'sig.inp.26.1'] output: sig.inp s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071724049346106, 26.313553498173398, 26.290270592673998, 26.290302533289005, 26.092594891044072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89723608 -27.02190773 -26.84057247 -26.84054403 -26.82936534] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26503308019 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075613530039622, 26.315751174401441, 26.287030537436181, 26.29046059412245, 26.092328417111379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1367minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89723508 -27.02190552 -26.84057239 -26.84054397 -26.82936513] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26533940554 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.27.2', 'sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.2 sig.inp.27.1 files to average over: ['sig.inp.27.2', 'sig.inp.27.1'] output: sig.inp s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074982325614918, 26.317538517467746, 26.288865849961162, 26.291088763824462, 26.091331955697179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:54.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89695666 -27.02243462 -26.8404144 -26.84038599 -26.82981115] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26630483871 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077143450389649, 26.32078071670302, 26.295256531806348, 26.291600762440432, 26.092593747910929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:46.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8969551 -27.02243115 -26.84041345 -26.840385 -26.82980863] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2618231289 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.28.2', 'sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.2 sig.inp.28.1 files to average over: ['sig.inp.28.2', 'sig.inp.28.1'] output: sig.inp s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570145288031, 26.318299045847056, 26.292519538723269, 26.292083629330527, 26.092680206580429] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89858133 -27.02328746 -26.84178495 -26.8417565 -26.83060911] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26417295117 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07898280670312, 26.31758167306031, 26.28856067031273, 26.28932775130383, 26.09444976740026] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89858055 -27.02328796 -26.84178481 -26.84175636 -26.83060943] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26381158373 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.29.2', 'sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.2 sig.inp.29.1 files to average over: ['sig.inp.29.2', 'sig.inp.29.1'] output: sig.inp s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077256255117248, 26.317492398561527, 26.289916739126838, 26.289893760125764, 26.093901618527635] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89928157 -27.02467769 -26.84270444 -26.84267597 -26.83204167] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27264556789 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07518406230961, 26.31580590062487, 26.289402150595951, 26.29138615726799, 26.093682004957898] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:49.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89928228 -27.02467936 -26.84270462 -26.84267616 -26.83204204] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26879723441 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.30.2', 'sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.2 sig.inp.30.1 files to average over: ['sig.inp.30.2', 'sig.inp.30.1'] output: sig.inp s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076769568002902, 26.31393046837275, 26.287731001279838, 26.289579882255534, 26.095799085114301] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89886124 -27.02540106 -26.84252437 -26.84249591 -26.83274279] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27256623836 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071963885029501, 26.31647218068456, 26.291562528145469, 26.294126501701481, 26.093252725473651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:46.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89886228 -27.0253991 -26.84252458 -26.84249612 -26.83274256] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26661241407 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.31.2', 'sig.inp.31.1'] saverage.py -o sig.inp sig.inp.31.2 sig.inp.31.1 files to average over: ['sig.inp.31.2', 'sig.inp.31.1'] output: sig.inp s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073512526768731, 26.316578822290754, 26.290424709051997, 26.292288725010465, 26.092286001301488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89682363 -27.02287615 -26.84049466 -26.84046623 -26.83018216] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26652702642 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07208549329884, 26.31555134753139, 26.289921617408329, 26.290723274444719, 26.09005727364038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:47.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89682472 -27.02287741 -26.8404954 -26.84046698 -26.83018361] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.260347252 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.32.2', 'sig.inp.32.1'] saverage.py -o sig.inp sig.inp.32.2 sig.inp.32.1 files to average over: ['sig.inp.32.2', 'sig.inp.32.1'] output: sig.inp s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072190239414581, 26.314425224361791, 26.289800056172965, 26.29000291963386, 26.091350826998017] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0.01system 0:51.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89498883 -27.02054023 -26.83848667 -26.83845826 -26.82794447] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26910085176 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0676826800022, 26.312235598070679, 26.288624079501229, 26.290128868090591, 26.08767711353304] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:47.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.8949911 -27.02054288 -26.83848789 -26.83845951 -26.82794682] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2654113817 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.33.2', 'sig.inp.33.1'] saverage.py -o sig.inp sig.inp.33.2 sig.inp.33.1 files to average over: ['sig.inp.33.2', 'sig.inp.33.1'] output: sig.inp s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067501945251415, 26.309448303409354, 26.28627529098782, 26.288443827111486, 26.088914390613585] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89727002 -27.02364961 -26.84111939 -26.84109098 -26.83102417] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27028034931 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07439433691583, 26.316877197741292, 26.290877830001911, 26.290206525987021, 26.091858568544421] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0.01system 0:47.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89726644 -27.02364188 -26.84111764 -26.8410892 -26.83102005] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26942269233 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.34.2', 'sig.inp.34.1'] saverage.py -o sig.inp sig.inp.34.2 sig.inp.34.1 files to average over: ['sig.inp.34.2', 'sig.inp.34.1'] output: sig.inp s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076945104633495, 26.319749748625142, 26.291236657302136, 26.290992120663709, 26.091877500353263] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89536078 -27.02016933 -26.83869766 -26.83866925 -26.82749571] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26771016977 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069719078456028, 26.311119979418319, 26.287007041970359, 26.288686956541031, 26.09049373263915] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:49.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89536424 -27.02017809 -26.83869916 -26.83867076 -26.82749958] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26757708943 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.35.2', 'sig.inp.35.1'] saverage.py -o sig.inp sig.inp.35.2 sig.inp.35.1 files to average over: ['sig.inp.35.2', 'sig.inp.35.1'] output: sig.inp s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070624884918523, 26.313613537357867, 26.287154527966745, 26.288632717194051, 26.088581685498532] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89780159 -27.02376468 -26.84141353 -26.84138511 -26.8310297 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27036087251 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075277060266281, 26.31421063166578, 26.288637451067729, 26.288486739806281, 26.09390515190405] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:47.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89779909 -27.02376332 -26.84141199 -26.84138354 -26.83102687] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26689995809 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.36.2', 'sig.inp.36.1'] saverage.py -o sig.inp sig.inp.36.2 sig.inp.36.1 files to average over: ['sig.inp.36.2', 'sig.inp.36.1'] output: sig.inp s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075580109844964, 26.313786563845348, 26.289131778788914, 26.289950824551752, 26.095901939497725] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:51.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89556535 -27.02134974 -26.83913651 -26.83910808 -26.82897973] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26130587774 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.066714835402191, 26.306624645714539, 26.285118270964411, 26.2848583084673, 26.089842354744711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:46.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89557024 -27.02135773 -26.83913922 -26.83911081 -26.82898576] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26042998536 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.37.2', 'sig.inp.37.1'] saverage.py -o sig.inp sig.inp.37.2 sig.inp.37.1 files to average over: ['sig.inp.37.2', 'sig.inp.37.1'] output: sig.inp s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068184752501658, 26.306033099853842, 26.285448948177041, 26.283980219491145, 26.091679774227337] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90014301 -27.0262162 -26.84373599 -26.84370752 -26.83366472] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26933684321 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079223049658289, 26.32020906343331, 26.288471816774202, 26.291652032370699, 26.092704930539149] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:48.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.90013783 -27.02620197 -26.84373384 -26.84370539 -26.83365889] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26595851581 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.38.2', 'sig.inp.38.1'] saverage.py -o sig.inp sig.inp.38.2 sig.inp.38.1 files to average over: ['sig.inp.38.2', 'sig.inp.38.1'] output: sig.inp s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080606418489484, 26.320340607807658, 26.289310622918848, 26.291244745421146, 26.094458949849816] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0.01system 0:51.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89750799 -27.02307698 -26.84091643 -26.84088799 -26.83051384] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26995822952 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073749513329609, 26.31165146504739, 26.291220814734451, 26.291919339109171, 26.099256388881528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:48.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89750949 -27.02308502 -26.84091599 -26.84088752 -26.83051389] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27175396909 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.39.2', 'sig.inp.39.1'] saverage.py -o sig.inp sig.inp.39.2 sig.inp.39.1 files to average over: ['sig.inp.39.2', 'sig.inp.39.1'] output: sig.inp s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077509911971553, 26.316484517334636, 26.290697004723974, 26.292266573951945, 26.096959088483445] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89583221 -27.02223165 -26.83950245 -26.83947401 -26.82971819] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26882107982 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072179016583739, 26.311952793695308, 26.290713670127008, 26.289950144624139, 26.09392613931897] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89583487 -27.02223647 -26.83950377 -26.83947533 -26.82972095] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26729281545 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.40.2', 'sig.inp.40.1'] saverage.py -o sig.inp sig.inp.40.2 sig.inp.40.1 files to average over: ['sig.inp.40.2', 'sig.inp.40.1'] output: sig.inp s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073077383300365, 26.312008865830201, 26.288145585759775, 26.288813235770299, 26.09367144928002] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89775243 -27.02371825 -26.84128584 -26.84125739 -26.83121199] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26401542003 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074006935076799, 26.313008966579311, 26.288765455067029, 26.289125405194142, 26.093571294854488] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:47.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89775205 -27.02371722 -26.84128571 -26.84125726 -26.83121155] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2712676345 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.41.2', 'sig.inp.41.1'] saverage.py -o sig.inp sig.inp.41.2 sig.inp.41.1 files to average over: ['sig.inp.41.2', 'sig.inp.41.1'] output: sig.inp s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073195002785738, 26.312311550421704, 26.288628786570321, 26.289184704574946, 26.093777301855155] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0.01system 0:54.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89767788 -27.02431513 -26.84149999 -26.84147154 -26.83181357] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26155785084 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07570908596016, 26.31698696508538, 26.286650170321082, 26.288820765242772, 26.09005089145856] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89767768 -27.02431104 -26.8415006 -26.84147218 -26.83181434] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26730517314 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.42.2', 'sig.inp.42.1'] saverage.py -o sig.inp sig.inp.42.2 sig.inp.42.1 files to average over: ['sig.inp.42.2', 'sig.inp.42.1'] output: sig.inp s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074822734799376, 26.315721426971379, 26.287695852483026, 26.289853267900426, 26.091148739186742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:54.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89763358 -27.02284319 -26.84104237 -26.84101394 -26.83034522] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.270256554 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07534886275706, 26.321888741408991, 26.290189763894482, 26.294809793377901, 26.088487333012068] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:46.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89763295 -27.02283749 -26.84104219 -26.84101379 -26.83034387] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27076465064 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.43.2', 'sig.inp.43.1'] saverage.py -o sig.inp sig.inp.43.2 sig.inp.43.1 files to average over: ['sig.inp.43.2', 'sig.inp.43.1'] output: sig.inp s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073055240689705, 26.31827183777817, 26.289400996232828, 26.293310973222418, 26.089434462969706] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:53.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89928212 -27.02392302 -26.84257518 -26.84254675 -26.83111035] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26908610261 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076887762037401, 26.319375337893021, 26.290496374334371, 26.292440047212729, 26.09250970962524] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:46.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1367minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89928032 -27.02392147 -26.84257422 -26.84254578 -26.83110855] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27145665019 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.44.2', 'sig.inp.44.1'] saverage.py -o sig.inp sig.inp.44.2 sig.inp.44.1 files to average over: ['sig.inp.44.2', 'sig.inp.44.1'] output: sig.inp s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077689649688381, 26.322128329480005, 26.291905984583593, 26.294097334842544, 26.092455873603186] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89941367 -27.02435258 -26.84279942 -26.84277097 -26.83145597] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2695105595 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076369290355249, 26.318760387653349, 26.29495989096764, 26.29355922718959, 26.095581549502821] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89941355 -27.02435541 -26.84279882 -26.84277034 -26.83145501] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26448183383 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.45.2', 'sig.inp.45.1'] saverage.py -o sig.inp sig.inp.45.2 sig.inp.45.1 files to average over: ['sig.inp.45.2', 'sig.inp.45.1'] output: sig.inp s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078114962186376, 26.318257423139457, 26.292723973279081, 26.2924336732694, 26.096634053994176] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:54.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89740895 -27.02337571 -26.84094105 -26.84091258 -26.83072372] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26036953172 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077516153522911, 26.320789677809021, 26.290885007100329, 26.290814244687009, 26.09189858662123] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89741006 -27.02337394 -26.84094222 -26.84091378 -26.83072581] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26736515145 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.46.2', 'sig.inp.46.1'] saverage.py -o sig.inp sig.inp.46.2 sig.inp.46.1 files to average over: ['sig.inp.46.2', 'sig.inp.46.1'] output: sig.inp s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075890974725191, 26.316075618390144, 26.288717635803906, 26.28959895450906, 26.09356884899718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89564503 -27.02263146 -26.83952616 -26.83949773 -26.83010084] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26433638792 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078945569519568, 26.32160192994624, 26.290762378761659, 26.291046345249729, 26.09347369630084] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:48.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89564347 -27.02262612 -26.83952555 -26.83949712 -26.83009914] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26352104878 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.47.2', 'sig.inp.47.1'] saverage.py -o sig.inp sig.inp.47.2 sig.inp.47.1 files to average over: ['sig.inp.47.2', 'sig.inp.47.1'] output: sig.inp s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076078423066342, 26.320796622951264, 26.291834615079015, 26.292694125249611, 26.0924160182749] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89383109 -27.02046706 -26.83761895 -26.83759054 -26.82790752] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2693322742 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07213307716636, 26.308565494825721, 26.28517426004969, 26.287359897513539, 26.09357142315752] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:47.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1365minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89383385 -27.02047873 -26.8376202 -26.83759179 -26.82791134] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26856366514 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.48.2', 'sig.inp.48.1'] saverage.py -o sig.inp sig.inp.48.2 sig.inp.48.1 files to average over: ['sig.inp.48.2', 'sig.inp.48.1'] output: sig.inp s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07240802433807, 26.309371006160251, 26.286207179630026, 26.286488370738162, 26.093220815125079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:50.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89465523 -27.0209698 -26.83833809 -26.83830967 -26.82847249] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26543180288 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072814313770479, 26.315380594002161, 26.284674260314009, 26.288581042896151, 26.087935977933959] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0.01system 0:47.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89465561 -27.0209647 -26.83833892 -26.83831054 -26.82847343] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26589347187 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.49.2', 'sig.inp.49.1'] saverage.py -o sig.inp sig.inp.49.2 sig.inp.49.1 files to average over: ['sig.inp.49.2', 'sig.inp.49.1'] output: sig.inp s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073194292982123, 26.312879317874213, 26.284980881727165, 26.287049925084251, 26.090558754867676] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -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 0:52.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1364minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89380874 -27.01980031 -26.83745567 -26.83742729 -26.82725868] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26780634321 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 --------- ********------ 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'], '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': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# 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': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# 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': [3000, '# 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_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069907814415259, 26.31329036614893, 26.288254415661029, 26.292502128769691, 26.091212627492329] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:47.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1366minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.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: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.89380891 -27.01979987 -26.83745516 -26.83742678 -26.82725726] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26591029645 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFeAsO, 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 # 1 done --------- Averaging over the following self-energies ['sig.inp.50.2', 'sig.inp.50.1'] saverage.py -o sig.inp sig.inp.50.2 sig.inp.50.1 files to average over: ['sig.inp.50.2', 'sig.inp.50.1'] output: sig.inp s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFeAsO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06983382374338, 26.314272043712982, 26.289271149328115, 26.290176261778392, 26.089063410829819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 54 -machinefile /tmp/48051.1.wp08/machines -port 23051 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFeAsO mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFeAsO lapw1