********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 7.625672 7.625672 16.517914 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.75, 0.25, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.25, 0.75, 0.5] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.4 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.25, 0.25, 0.6512] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.3488] --------- Information about the current type ------------- aname= As Znuc= 33.0 Rmt= 2.13 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.75, 0.25, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.25, 0.75, 0.0] --------- Information about the current type ------------- aname= O Znuc= 8.0 Rmt= 2.09 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.25, 0.25, 0.14154] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -4 pos= [0.75, 0.75, 0.85846] --------- Information about the current type ------------- aname= La Znuc= 57.0 Rmt= 2.36 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 33.0, 33.0, 8.0, 8.0, 57.0, 57.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_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 LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120536629813859, 26.165580069507619, 26.182914512234049, 26.18346043788209, 26.14317123923998] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:11.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92940271 -27.05463738 -26.87126207 -26.87123309 -26.86257188] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24368479111 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06091739284075, 26.076677857709701, 26.112324431600751, 26.112487656190229, 26.09899953585418] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:12.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.99545302 -27.09609952 -26.92929381 -26.92926444 -26.9054004 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26677366077 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141898891252051, 26.17414473871786, 26.19468617147534, 26.193493748834179, 26.165426616442669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97952179 -27.10065003 -26.91950289 -26.91947342 -26.90870654] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26308823539 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.148208491692849, 26.18451774203935, 26.198556388452669, 26.197746968911112, 26.165195179729611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.02system 1:09.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.976482 -27.09606647 -26.9160992 -26.91606977 -26.90431392] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26540619858 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147811633256811, 26.18421728275289, 26.200990807992969, 26.200753294264011, 26.168337134335339] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97762816 -27.09963906 -26.91798652 -26.91795704 -26.90808681] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25989847264 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.153125300846678, 26.194370431335059, 26.207578086904078, 26.207940221163291, 26.169935630674718] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:08.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.97110268 -27.09085137 -26.9109772 -26.91094774 -26.89829253] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26378087979 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.151501050531589, 26.19211336742999, 26.20409634874623, 26.205282370812789, 26.16809465204323] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.96947225 -27.09115385 -26.90981711 -26.90978773 -26.89934615] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26259957705 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150853930175501, 26.195829150211321, 26.20778149207419, 26.20982229532936, 26.167329643571811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:11.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.96426386 -27.08422617 -26.90445428 -26.90442489 -26.89153218] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26193657076 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147830652330999, 26.192680999102478, 26.207205519237341, 26.207874585787909, 26.166766233767529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.96355306 -27.08441142 -26.90399306 -26.90396372 -26.89244744] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26122292723 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.142937482375601, 26.188883481542319, 26.206782531674339, 26.20751697453349, 26.16516720217038] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.01system 1:10.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9655005 -27.08647724 -26.90619541 -26.90616605 -26.89434635] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2631802771 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145704331330851, 26.191232383837949, 26.208191293518279, 26.20811190739596, 26.166608971305241] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:08.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.95892016 -27.08205413 -26.89994305 -26.89991367 -26.88965583] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25554739427 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143378223435089, 26.186210642748389, 26.205096089179872, 26.205711147811439, 26.167392331941269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.95088173 -27.07644248 -26.89260081 -26.89257149 -26.88419514] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25925425918 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.140477986878551, 26.186759602414291, 26.20164941385454, 26.203423332935991, 26.160710273700939] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1134minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94173547 -27.06872721 -26.88392281 -26.8838936 -26.87604516] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25968865644 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13303772708959, 26.181731319999361, 26.197163738756821, 26.199653926762299, 26.153750539773171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:56.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9430704 -27.06487633 -26.88419508 -26.88416593 -26.87222163] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25684457727 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129702226480418, 26.174860464568638, 26.193540950481651, 26.194322124637029, 26.153404871892651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:14.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94340962 -27.06902982 -26.88534086 -26.88531167 -26.87649573] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2604018023 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130622784399051, 26.176621689140809, 26.19431293610414, 26.194365154303679, 26.15255615646743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94216315 -27.06700257 -26.88404193 -26.88401276 -26.87451683] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25744603077 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1265647235678, 26.173377704803379, 26.191185070902261, 26.192441894918421, 26.14932287696886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94363697 -27.06676093 -26.88507056 -26.88504141 -26.87410523] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26098042951 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1339764719473, 26.17840244976469, 26.193518926937308, 26.193819725248481, 26.153753129318151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9379422 -27.0636442 -26.8799827 -26.87995357 -26.87121754] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.259516362 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128108655328599, 26.17556706349227, 26.190846314703169, 26.19237681433755, 26.148157513431538] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:07.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93868591 -27.06167161 -26.88014665 -26.88011756 -26.86897787] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25793040961 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122321543271589, 26.16728828983689, 26.188508234492691, 26.188141276086348, 26.14786931064409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.01system 1:08.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1138minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94213379 -27.06642576 -26.88384192 -26.88381278 -26.874047 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25643927205 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129406343603371, 26.17420918129735, 26.191200427627379, 26.19123631128528, 26.150510956141119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:11.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94225351 -27.06595761 -26.88372957 -26.88370043 -26.87360876] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25886137294 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13009874904828, 26.176330318568539, 26.192615302657071, 26.192468089117749, 26.150531526542029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:07.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94093477 -27.06496582 -26.88247935 -26.88245022 -26.87252012] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25915673665 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1305881543732, 26.173705722895932, 26.1921450859356, 26.192977661415021, 26.154196655190059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 1:08.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93843276 -27.063337 -26.88011303 -26.8800839 -26.87107781] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25884993285 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130937680988051, 26.176269820383649, 26.192587232826881, 26.19463219197965, 26.15255929500298] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93990188 -27.06357726 -26.88135531 -26.88132619 -26.87110045] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25923047099 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125438810971701, 26.170145882971848, 26.19138289645333, 26.190440359306379, 26.150694057990751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 1:09.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94605641 -27.06876501 -26.8871768 -26.88714762 -26.87599906] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2577562736 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1335775769851, 26.181796266885581, 26.196417294016179, 26.197069349155559, 26.152791072728871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 1:07.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94404161 -27.06769056 -26.88546605 -26.88543688 -26.87483829] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.259179923 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129263751401592, 26.17589565632327, 26.193927882204349, 26.193523653036781, 26.151132065436769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94462664 -27.06613619 -26.88541653 -26.88538736 -26.87341649] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26217179596 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136283051252999, 26.18070595436193, 26.197901954994691, 26.197282645922431, 26.157483896255201] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 1:08.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94441875 -27.06676505 -26.88535956 -26.88533037 -26.87425059] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26050840774 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133970855383801, 26.179102205125819, 26.196847371045489, 26.195076884384779, 26.155336687650681] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 1:08.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9422011 -27.06730126 -26.88386457 -26.88383538 -26.87455941] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25961565841 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13053365987653, 26.17502177021548, 26.19194273785401, 26.19322012323504, 26.152343701808629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94326361 -27.06856081 -26.88505144 -26.88502228 -26.8762234 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26053459423 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13183722548214, 26.175733073640242, 26.192658670912959, 26.194230379222741, 26.154050161577029] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9426929 -27.06762237 -26.88438799 -26.88435883 -26.87515437] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25745896225 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134122561672751, 26.1765701621928, 26.193411020027089, 26.193211539801691, 26.155438922875401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:07.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93830564 -27.0666328 -26.88086449 -26.88083535 -26.87429749] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26023817233 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125483576413259, 26.171910521465481, 26.189862995031, 26.190935170748421, 26.14850745424496] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.01system 1:08.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94296973 -27.06642529 -26.88442476 -26.88439562 -26.87395012] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25852587813 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129417314791599, 26.174946603152989, 26.193118425677181, 26.19533578681752, 26.153293695926859] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:08.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94523648 -27.06936547 -26.88671627 -26.8866871 -26.87682893] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.258987224 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132231119163631, 26.176608294879092, 26.193144970845761, 26.19415171243541, 26.153587817048511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:08.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94612146 -27.06887763 -26.88729078 -26.88726159 -26.87638693] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25920933781 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132237822784859, 26.176254134848222, 26.19440674221951, 26.193182605159919, 26.15404029635387] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94620708 -27.07227172 -26.88808659 -26.88805737 -26.87972442] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26100343396 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13403465584468, 26.17777819235139, 26.19423842585487, 26.194433684012829, 26.15494028772919] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93957224 -27.06710776 -26.88183433 -26.88180518 -26.87472335] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2575700527 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130088036806669, 26.174126720178361, 26.192817733251939, 26.192592799606999, 26.15361774624462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93825009 -27.06467038 -26.88033202 -26.88030288 -26.87230446] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25789410804 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12671950732398, 26.17332500984806, 26.189909311058951, 26.189989389902241, 26.147180188575661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:08.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94501363 -27.06335944 -26.88504653 -26.88501729 -26.87074542] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25849609386 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132440430803449, 26.177943255413659, 26.196045869978491, 26.194956288825271, 26.154286366744071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.949032 -27.07168855 -26.88998215 -26.88995291 -26.87915247] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2590282912 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13671875522186, 26.181087759927241, 26.197133143135119, 26.198316646649911, 26.15765423288072] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94620186 -27.06951541 -26.8873665 -26.88733729 -26.87716651] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26156564331 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133509822688239, 26.180995412190988, 26.199548432374371, 26.200410895517379, 26.156749109690399] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:11.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.942171 -27.06369667 -26.88316867 -26.8831395 -26.87122079] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2589240878 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1284252551376, 26.174116426919799, 26.191520759358571, 26.193724980252561, 26.15158185706694] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1138minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94512043 -27.06937529 -26.88662744 -26.88659826 -26.87671703] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25644106475 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13118426976008, 26.177288795216601, 26.194612001444511, 26.19578678401929, 26.153555927861358] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94432717 -27.06747259 -26.88575087 -26.88572169 -26.87478072] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25687442703 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13282418806973, 26.1797262628412, 26.19427798487154, 26.19575206063147, 26.152364912102069] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:11.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94031839 -27.06455875 -26.88208741 -26.88205828 -26.87183231] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25167416555 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125872075809148, 26.16972861760922, 26.190209114491029, 26.19220530636202, 26.15174329779224] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.943317 -27.06780199 -26.88504831 -26.88501915 -26.87541539] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25979479524 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131738233902869, 26.178472188683529, 26.194336498146889, 26.195726236662541, 26.15254244416839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94370999 -27.06744033 -26.88528505 -26.88525588 -26.87461565] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25726595421 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132775804568411, 26.177828080630348, 26.193255461828411, 26.19375696385038, 26.15276917070743] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94601073 -27.06924284 -26.88711129 -26.8870821 -26.87670316] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26057344219 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133946225403712, 26.17883021962318, 26.195053661023689, 26.195280896623611, 26.154599058976121] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:09.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94502369 -27.06952126 -26.88647351 -26.88644432 -26.8770346 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26230046619 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134224578343609, 26.179929131084261, 26.19974272743951, 26.198461851023481, 26.15791042520771] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 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/17257.1.wp10/machines -port 22257 -env 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 1:10.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LaFeAsO, indlt=LaFeAsO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFeAsO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFeAsO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFeAsO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94260239 -27.06948372 -26.88479912 -26.8847699 -26.87677466] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2590690267 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LaFeAsO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- 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= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFeAsO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133003709747271, 26.18042445373715, 26.19662998148041, 26.1947468855682, 26.152745686772271] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17257.1.wp10/machines -port 22257 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFeAsO lcore mixer: /home/yinzping/wien_111//x -f LaFeAsO mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFeAsO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFeAsO lapw1