********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 7.322125 7.322125 16.216124 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.25, 0.75, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.75, 0.25, 0.0] --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.38 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.75, 0.75, 0.16370000000000001] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.25, 0.25, 0.83630000000000004] --------- Information about the current type ------------- aname= As1 Znuc= 33.0 Rmt= 2.11 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.75, 0.75, 0.6522] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.25, 0.25, 0.3478] --------- Information about the current type ------------- aname= Ca1 Znuc= 20.0 Rmt= 2.19 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.25, 0.75, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -4 pos= [0.75, 0.25, 0.5] --------- Information about the current type ------------- aname= F 1 Znuc= 9.0 Rmt= 2.19 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 33.0, 33.0, 20.0, 20.0, 9.0, 9.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14103995502915, 26.17191720247385, 26.215543592356131, 26.21505523900748, 26.190956771359708] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.05system 0:49.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98747933 -27.03096996 -26.94642508 -26.94642508 -26.95258026] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.23677996148 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071132344951479, 26.088541818416669, 26.153174122631221, 26.152389487648001, 26.141078570948181] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:52.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.04029328 -27.06478291 -26.99317407 -26.99317407 -26.98636245] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26046628116 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15386161905046, 26.184189316491651, 26.232400151962299, 26.231154263923901, 26.205777930482309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:48.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.02806386 -27.06852374 -26.98590446 -26.98590445 -26.98889749] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25794528247 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155417113725399, 26.18533189521785, 26.228768690140239, 26.228761015537639, 26.203643103444339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:51.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.02150108 -27.06171856 -26.97933375 -26.97933375 -26.98239467] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27086840393 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.158017789596581, 26.191415773738321, 26.232331988782239, 26.231924488427829, 26.203310424861289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:52.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.01630246 -27.05878444 -26.97479069 -26.97479069 -26.9794419 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26478642434 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151837349011281, 26.186415758482958, 26.228870723070649, 26.22909568803782, 26.199700587142079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:54.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.00895681 -27.05056536 -26.96735289 -26.96735289 -26.9713574 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26401471552 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147712661029619, 26.1823670466006, 26.224023896549539, 26.22582423510687, 26.195852820925861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.00913115 -27.04924715 -26.96701197 -26.96701199 -26.96991233] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26428875163 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149812236606909, 26.185420936482888, 26.22794386538272, 26.228220098113649, 26.198102845908931] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:48.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-27.00749805 -27.04745038 -26.9655242 -26.96552421 -26.96813405] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26331585392 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152332314516279, 26.191013228808981, 26.231888767182809, 26.230385309614729, 26.197982456677771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:52.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99961717 -27.04190333 -26.95842155 -26.95842154 -26.96264197] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26154295897 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1430787860455, 26.178441174939969, 26.221677857897038, 26.22209594136676, 26.192333640877671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:48.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99786171 -27.04024603 -26.95645058 -26.95645059 -26.96139723] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26558408144 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141361665614589, 26.173444376565019, 26.219428432966161, 26.217942997360701, 26.192753266019409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1147minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99737822 -27.04057741 -26.95615364 -26.95615363 -26.96175994] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25696708059 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141334407706768, 26.177150500330271, 26.21966987805898, 26.221128765241829, 26.190167212301269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:48.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99898649 -27.03928793 -26.95712793 -26.95712794 -26.96038584] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26488317288 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149313246210721, 26.182905464207671, 26.22212283348372, 26.222017718911111, 26.194276661897359] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:53.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99395053 -27.03763821 -26.9527041 -26.95270409 -26.95887976] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26374485865 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141833713270621, 26.17607710115275, 26.21950866413264, 26.21852084279616, 26.191095348263389] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:52.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99549883 -27.03648736 -26.9537824 -26.95378239 -26.95766159] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26687575821 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142579310036389, 26.178142231798681, 26.220755438502291, 26.22045377774289, 26.19105003265285] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.05system 0:48.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99503228 -27.03680322 -26.95358372 -26.95358372 -26.95797787] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26312070255 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14431275009348, 26.17870520343439, 26.222639632575799, 26.221676532019451, 26.193403153127178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:53.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1144minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99169863 -27.03448403 -26.95047588 -26.95047588 -26.95577764] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26484456549 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141101552706171, 26.17628928985874, 26.219614245650689, 26.218705849740768, 26.18954770874922] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99334919 -27.03450045 -26.95174117 -26.95174116 -26.95558241] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26617872612 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139490530415959, 26.174702202818828, 26.216874919422171, 26.218364753757491, 26.1883795340595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:51.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9920534 -27.03494736 -26.95096567 -26.95096568 -26.95591121] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26501083213 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14316004282113, 26.17816105023515, 26.219218575486781, 26.218995145673489, 26.190001828312241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.79elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98797785 -27.03286021 -26.94738064 -26.94738063 -26.95402918] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2637279569 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138531498447112, 26.17649792750797, 26.215670456992608, 26.216464248867471, 26.183689598367121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:51.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98598023 -27.02767797 -26.9445458 -26.9445458 -26.94881203] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26279804028 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.1 files to average over: ['sig.inp.20.1'] output: sig.inp s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139033290198491, 26.17498553061986, 26.216862380218, 26.216913958302769, 26.186579471252319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98081474 -27.02337261 -26.93963273 -26.93963273 -26.94476836] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26369361287 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.1 files to average over: ['sig.inp.21.1'] output: sig.inp s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135122263861021, 26.168422536213189, 26.211307883161151, 26.210173187125381, 26.183241968218841] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:51.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98347026 -27.02653339 -26.94227894 -26.94227893 -26.94779857] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26458597182 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.1 files to average over: ['sig.inp.22.1'] output: sig.inp s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134582329883941, 26.169647887738961, 26.212389734228609, 26.212159174170189, 26.182617873954001] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98845531 -27.02863616 -26.94654379 -26.94654379 -26.94982248] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26013343601 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.1 files to average over: ['sig.inp.23.1'] output: sig.inp s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137280321020519, 26.173255133273841, 26.215481264479742, 26.215558882032362, 26.185156673958151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.05system 0:52.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9847079 -27.02707328 -26.9434864 -26.9434864 -26.94832989] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26187331313 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.1 files to average over: ['sig.inp.24.1'] output: sig.inp s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13499312860888, 26.168457318182892, 26.21195006162348, 26.212405874036811, 26.184509650878262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9899893 -27.03014292 -26.94808711 -26.94808711 -26.95140707] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26545259866 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.1 files to average over: ['sig.inp.25.1'] output: sig.inp s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136406072742432, 26.170230203786929, 26.213642673279569, 26.213962676472061, 26.18542586984233] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:52.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98911994 -27.03013449 -26.94762696 -26.94762696 -26.95156794] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26307185657 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.1 files to average over: ['sig.inp.26.1'] output: sig.inp s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137352842509721, 26.172590210329481, 26.21360791627561, 26.213793456252859, 26.1845350623774] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.04system 0:52.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98703936 -27.03117113 -26.94612637 -26.94612637 -26.95227446] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25696283405 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.1 files to average over: ['sig.inp.27.1'] output: sig.inp s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133809734706741, 26.169109143765588, 26.212457054312281, 26.212986935404459, 26.183322490202919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98816309 -27.03194646 -26.94735711 -26.94735712 -26.95305951] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26151322463 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.1 files to average over: ['sig.inp.28.1'] output: sig.inp s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13405505828263, 26.1698869405155, 26.212551200513339, 26.21122291862256, 26.181919527476939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:49.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98602222 -27.02835472 -26.94485859 -26.94485857 -26.9496895 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2611837078 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.1 files to average over: ['sig.inp.29.1'] output: sig.inp s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132927795497778, 26.16631056790488, 26.20919159276751, 26.20969834746607, 26.182114323400029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98183033 -27.02708084 -26.94138585 -26.94138586 -26.94845661] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25735164278 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.1 files to average over: ['sig.inp.30.1'] output: sig.inp s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12880469500028, 26.16239712737158, 26.205318646536881, 26.20600601758408, 26.17819221499899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:50.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1147minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98374266 -27.02926504 -26.94324487 -26.94324488 -26.95066636] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25992766852 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.31.1'] saverage.py -o sig.inp sig.inp.31.1 files to average over: ['sig.inp.31.1'] output: sig.inp s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133401843625659, 26.168382305434871, 26.208963434466579, 26.209134253045271, 26.179858882784611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:48.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97932794 -27.02195985 -26.93817718 -26.93817718 -26.94339804] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26229195651 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.32.1'] saverage.py -o sig.inp sig.inp.32.1 files to average over: ['sig.inp.32.1'] output: sig.inp s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130137976971351, 26.163055425846569, 26.207666299220101, 26.207676596488621, 26.181222553549372] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:51.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98173656 -27.02762861 -26.94126958 -26.94126958 -26.94909901] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26495288919 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.33.1'] saverage.py -o sig.inp sig.inp.33.1 files to average over: ['sig.inp.33.1'] output: sig.inp s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1358751116449, 26.171219098200211, 26.210043006483879, 26.210369811874109, 26.180910618778238] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.06system 0:49.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97576244 -27.01855449 -26.93479502 -26.93479502 -26.9400677 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25947582315 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.34.1'] saverage.py -o sig.inp sig.inp.34.1 files to average over: ['sig.inp.34.1'] output: sig.inp s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13038543470557, 26.164198118023659, 26.208303983410008, 26.209191712772181, 26.180717836722899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:48.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98193513 -27.02317753 -26.9404296 -26.94042961 -26.94471395] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26378681855 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.35.1'] saverage.py -o sig.inp sig.inp.35.1 files to average over: ['sig.inp.35.1'] output: sig.inp s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13374516380248, 26.16813207217464, 26.211380465069698, 26.21259207272923, 26.18381301712439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.06system 0:49.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9817193 -27.02497415 -26.94067474 -26.94067475 -26.94630942] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26253801819 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.36.1'] saverage.py -o sig.inp sig.inp.36.1 files to average over: ['sig.inp.36.1'] output: sig.inp s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13659211299062, 26.171935189482781, 26.211736355075899, 26.21201884043526, 26.182499635787] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:48.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97808536 -27.02196755 -26.93728739 -26.93728739 -26.94350891] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25969731255 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.37.1'] saverage.py -o sig.inp sig.inp.37.1 files to average over: ['sig.inp.37.1'] output: sig.inp s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12845981172341, 26.16170302881541, 26.205758430891919, 26.205953203208711, 26.17885077507713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.06system 0:50.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9779954 -27.02278749 -26.93740705 -26.93740705 -26.94439167] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26219757303 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.38.1'] saverage.py -o sig.inp sig.inp.38.1 files to average over: ['sig.inp.38.1'] output: sig.inp s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127008793697151, 26.160155190471531, 26.20651505234197, 26.205442077644559, 26.178884856088011] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 0:51.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97702873 -27.02144332 -26.93636724 -26.93636723 -26.94322595] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26111347571 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.39.1'] saverage.py -o sig.inp sig.inp.39.1 files to average over: ['sig.inp.39.1'] output: sig.inp s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12894088656784, 26.16370736101328, 26.206385098281942, 26.207217941004782, 26.177744353882481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 1:37.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+192outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97875477 -27.02218602 -26.93773597 -26.93773598 -26.94365672] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26210295798 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.40.1'] saverage.py -o sig.inp sig.inp.40.1 files to average over: ['sig.inp.40.1'] output: sig.inp s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133167064407189, 26.167009719385579, 26.208510706485171, 26.209077480609469, 26.180706298896009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:50.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97817286 -27.02415045 -26.93776305 -26.93776306 -26.94569269] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26267362406 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.41.1'] saverage.py -o sig.inp sig.inp.41.1 files to average over: ['sig.inp.41.1'] output: sig.inp s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126573410450181, 26.159939049977581, 26.205261749821229, 26.204593355667871, 26.177960895742501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98000782 -27.0248159 -26.9395287 -26.93952869 -26.94637585] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26383462765 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.42.1'] saverage.py -o sig.inp sig.inp.42.1 files to average over: ['sig.inp.42.1'] output: sig.inp s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133675154674229, 26.16942403301389, 26.210462727421788, 26.211326963582451, 26.180714141191839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:49.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97842987 -27.01957836 -26.93702926 -26.93702927 -26.94112236] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26020743557 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.43.1'] saverage.py -o sig.inp sig.inp.43.1 files to average over: ['sig.inp.43.1'] output: sig.inp s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13334288769726, 26.167936532132771, 26.209952110618751, 26.210419606656149, 26.18178573356937] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.03system 0:51.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97421794 -27.02055695 -26.93409551 -26.93409552 -26.94214168] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25917821243 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.44.1'] saverage.py -o sig.inp sig.inp.44.1 files to average over: ['sig.inp.44.1'] output: sig.inp s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127758777484889, 26.1615836821735, 26.204603654042032, 26.20548437526238, 26.177127970405351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.05system 0:50.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97514096 -27.01719136 -26.9339524 -26.93395241 -26.93878537] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26293316984 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.45.1'] saverage.py -o sig.inp sig.inp.45.1 files to average over: ['sig.inp.45.1'] output: sig.inp s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128583755746781, 26.163604364604719, 26.205800280027979, 26.206345910768601, 26.17725153480324] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.04system 0:51.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97345956 -27.01705356 -26.93264941 -26.93264942 -26.93863306] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25767215174 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.46.1'] saverage.py -o sig.inp sig.inp.46.1 files to average over: ['sig.inp.46.1'] output: sig.inp s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123949346340819, 26.15748362634665, 26.201903762618279, 26.200893017995782, 26.173587777149262] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0:49.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97260752 -27.01610829 -26.93185585 -26.93185584 -26.9379554 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25736303996 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.47.1'] saverage.py -o sig.inp sig.inp.47.1 files to average over: ['sig.inp.47.1'] output: sig.inp s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119269176277751, 26.15206470684538, 26.19921028270949, 26.198566964666838, 26.17210375271376] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.07system 0:49.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1146minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9762148 -27.02016758 -26.93562963 -26.93562962 -26.94191825] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25859966399 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.48.1'] saverage.py -o sig.inp sig.inp.48.1 files to average over: ['sig.inp.48.1'] output: sig.inp s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125465033428831, 26.158455494185262, 26.201118235029881, 26.2015056419438, 26.17388855750978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.05system 0:58.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98202617 -27.02257007 -26.94022739 -26.94022739 -26.94426 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26108138932 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.49.1'] saverage.py -o sig.inp sig.inp.49.1 files to average over: ['sig.inp.49.1'] output: sig.inp s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131576109596001, 26.16543539223148, 26.20609803668366, 26.20653875205058, 26.178123549048699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env 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 0.06system 0:49.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+184outputs (0major+1145minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=CaFeAsF, indlt=CaFeAsF.dlt?, outdlt=imp.?/Delta.imp, inE=CaFeAsF.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: CaFeAsF.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: CaFeAsF.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.98051634 -27.02317829 -26.93928204 -26.93928204 -26.94468794] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26061913238 /home/yinzping/dmft_w2k_full/bin/sgather.py case=CaFeAsF, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.50.1'] saverage.py -o sig.inp sig.inp.50.1 files to average over: ['sig.inp.50.1'] output: sig.inp s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=CaFeAsF, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131941557411199, 26.164891630017241, 26.207289061960591, 26.207784472807631, 26.180771141780571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/4123.1.wp10/machines -port 24123 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f CaFeAsF lcore mixer: /home/yinzping/wien_111//x -f CaFeAsF mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f CaFeAsF lapw0 lapw1: /home/yinzping/wien_111//x -f CaFeAsF lapw1