********------ 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': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 3 unit vectors (a,b,c) are 7.16471 7.16471 12.026033 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= 2.41 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, 0.26350000000000001] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.73650000000000004] --------- Information about the current type ------------- aname= As Znuc= 33.0 Rmt= 2.14 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= [0.25, 0.25, 0.84589999999999999] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.75, 0.75, 0.15409999999999999] --------- Information about the current type ------------- aname= Li Znuc= 3.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 33.0, 33.0, 3.0, 3.0] 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 LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054208828652861, 26.08196406314595, 26.17653270684351, 26.177127072685138, 26.150120699592112] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:16.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93911068 -27.05856246 -26.88697839 -26.88696735 -26.90986557] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24642534554 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.036197037817288, 26.057303950286759, 26.15782315133583, 26.158488377530439, 26.137953478170999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:15.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.96173267 -27.06972911 -26.90635741 -26.9063463 -26.92123741] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25288605563 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.067747015857179, 26.09598423887255, 26.189496928283042, 26.189993624778129, 26.162342961240078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:15.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2170minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9474607 -27.06863281 -26.89558612 -26.89557501 -26.91983574] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24756854392 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063359265235139, 26.09132683649862, 26.183609154936448, 26.184108288114889, 26.157178562443612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94315987 -27.06236485 -26.89088666 -26.89087559 -26.91359373] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24961111534 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059095724164742, 26.087235848852341, 26.181191310989739, 26.181405088769061, 26.15444059383487] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:16.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.94063734 -27.05946001 -26.88829338 -26.88828235 -26.91075906] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24860806522 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058469760055139, 26.086637787935611, 26.179632912207769, 26.180068243674601, 26.15289634118713] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93907871 -27.05709851 -26.88654983 -26.8865388 -26.90846012] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24687786507 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05692234897635, 26.084705177790561, 26.177658737638321, 26.178647747736811, 26.151640880538061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93819409 -27.05682507 -26.88578785 -26.88577679 -26.90826932] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2508612434 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05544373234148, 26.0835642044268, 26.176520095865921, 26.177223460693739, 26.149908118321179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:16.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93826258 -27.05586306 -26.88564076 -26.88562972 -26.90718223] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24769627933 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056544859099748, 26.08422607313673, 26.176735178190711, 26.177030150357719, 26.15049293809815] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:15.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2170minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93545395 -27.05464686 -26.8831636 -26.88315261 -26.90611635] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24839810072 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053101600982021, 26.080699670548011, 26.174391598491852, 26.17485277367587, 26.148322026593171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:15.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93607993 -27.05384093 -26.88350565 -26.88349464 -26.90519983] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2486875617 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053552209700619, 26.08175537667011, 26.175063061290849, 26.175585742708432, 26.14837034794197] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:14.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.9346705 -27.05294396 -26.88219698 -26.88218598 -26.90437127] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24800232253 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052036879837718, 26.08017719827944, 26.173750136708051, 26.17415882284072, 26.147002038145139] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:14.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93610083 -27.05308414 -26.88336116 -26.88335022 -26.90451575] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24861258123 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053789573871281, 26.081981850212131, 26.17511926694722, 26.175658981714989, 26.148519638426649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93281443 -27.05147958 -26.88043678 -26.8804258 -26.90298713] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24818725177 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050534040305219, 26.078177076240319, 26.172318859875649, 26.17252279597426, 26.14614136298248] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:14.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93370577 -27.05096176 -26.88104816 -26.88103725 -26.90246384] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24573631706 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.051661036257659, 26.080113436528499, 26.17400146149469, 26.173634239476051, 26.14659328498] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:15.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93104452 -27.0497094 -26.87870047 -26.87868961 -26.90123171] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24618256186 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049772898713019, 26.07769866300611, 26.171650389096119, 26.1714950985318, 26.145013003798621] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92903657 -27.04772949 -26.87670107 -26.8766902 -26.89931327] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24263958883 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047551178475199, 26.075214263463089, 26.169491299277109, 26.169909919955501, 26.143494972196379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92977756 -27.04811524 -26.87739922 -26.87738832 -26.89967619] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24485080866 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047145896638369, 26.075207498298621, 26.16913516133739, 26.169558635373061, 26.142637167597119] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2171minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93056092 -27.04881198 -26.87812682 -26.87811592 -26.90035369] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24651548758 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.049100129003801, 26.076841684289441, 26.17011124310514, 26.170492166723719, 26.14388386435996] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92981819 -27.04821977 -26.87739226 -26.87738136 -26.89978425] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2483604869 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046973029980901, 26.074675162280659, 26.16902864922352, 26.16939716482489, 26.142827109715721] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:15.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93036388 -27.04821683 -26.87787926 -26.87786836 -26.89977909] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24706307543 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04825331558721, 26.076516291097629, 26.170085210271299, 26.170414186557799, 26.143196436074991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:15.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92921818 -27.04775173 -26.87687679 -26.8768659 -26.8993083 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24737807467 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048426137966061, 26.076340826360941, 26.169898010144049, 26.16986693898281, 26.14330875267953] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92861028 -27.0472809 -26.87626806 -26.8762572 -26.8988538 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24589549848 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047796164769821, 26.075618079165341, 26.16925314331969, 26.169591862435261, 26.143010871056639] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:15.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92881787 -27.04751916 -26.87648518 -26.8764743 -26.89907357] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24468198295 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047275280634739, 26.075059820888111, 26.168853971060209, 26.169167106477548, 26.142657679477232] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:16.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92906336 -27.04710532 -26.87667394 -26.87666305 -26.89866272] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24715097453 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04654667404429, 26.07444208907447, 26.168570156200762, 26.169091402895688, 26.142262745812879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2170minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92998154 -27.04764738 -26.8773706 -26.87735969 -26.8992275 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24784756215 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048300687557941, 26.075912524976381, 26.169338575606741, 26.170090575113019, 26.14347184617543] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92969823 -27.04784756 -26.87718534 -26.87717441 -26.89945324] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24686032256 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04894654113096, 26.076078740627281, 26.169576173994269, 26.169949033710939, 26.144011880029929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04894654113096, 26.076078740627281, 26.169576173994269, 26.169949033710939, 26.144011880029929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04894654113096, 26.076078740627281, 26.169576173994269, 26.169949033710939, 26.144011880029929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04894654113096, 26.076078740627281, 26.169576173994269, 26.169949033710939, 26.144011880029929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04894654113096, 26.076078740627281, 26.169576173994269, 26.169949033710939, 26.144011880029929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04894654113096, 26.076078740627281, 26.169576173994269, 26.169949033710939, 26.144011880029929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:15.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92935388 -27.04750436 -26.87686778 -26.87685688 -26.89910379] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24775385244 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048112543096629, 26.075878821020471, 26.169622500844799, 26.16988046354906, 26.14328904832071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:16.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93037751 -27.04791056 -26.8777571 -26.87774621 -26.89946192] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24741503397 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0470220013964, 26.074788374960089, 26.169545141579849, 26.17017590530828, 26.14343080182751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:15.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2170minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93125125 -27.0493957 -26.87881212 -26.8788012 -26.90093757] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24772104027 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05019789777521, 26.078352230420411, 26.17084776002859, 26.171387613299331, 26.144182671640781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:15.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92863771 -27.04757578 -26.87634532 -26.87633441 -26.89915202] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24760764789 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047167448411571, 26.07477695826109, 26.169277525063119, 26.169627269000181, 26.14322271358332] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92886155 -27.04667176 -26.87635764 -26.87634675 -26.89827098] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24723272587 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04767816169301, 26.075304358357211, 26.169148311423569, 26.16929537605219, 26.142956886356679] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:15.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92950356 -27.04757369 -26.87701461 -26.87700373 -26.89917153] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24573434244 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047410467243221, 26.075141054186989, 26.169154232208989, 26.169343560723359, 26.142911303603849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:15.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2167minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92926722 -27.04750297 -26.87683101 -26.87682013 -26.89913237] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24818788781 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047562806381169, 26.07535768584502, 26.169049801768939, 26.16950241347644, 26.142838374356732] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:15.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93051211 -27.04813545 -26.87791364 -26.87790274 -26.89970913] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24761195079 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04880090579416, 26.07645896005269, 26.16997741332078, 26.170207361191981, 26.143638972794509] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2170minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93053339 -27.04856068 -26.87802974 -26.87801885 -26.90013928] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24763703311 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048331451393281, 26.076094280224439, 26.169993647354769, 26.17017926412105, 26.14359747736173] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:15.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93047881 -27.04853716 -26.87798919 -26.87797831 -26.90011408] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24779252364 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048410313515301, 26.076187635769848, 26.170275782450481, 26.17042049606583, 26.143835186619551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:15.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93014758 -27.04850007 -26.87772466 -26.87771377 -26.90003654] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24769744914 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04933926976484, 26.077007891710451, 26.170157054743449, 26.170508253160669, 26.14390437566254] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:15.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93017124 -27.04834376 -26.87771293 -26.87770204 -26.8999104 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24454857615 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047529339212989, 26.07463143816317, 26.169455262217451, 26.169897140819209, 26.143955556234161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 0:15.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.93132138 -27.04862979 -26.87863847 -26.87862756 -26.90027048] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24655168029 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.050165348505541, 26.078278255387421, 26.171148965085379, 26.171530664584779, 26.1444792805469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:14.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92955861 -27.04808544 -26.87719502 -26.87718412 -26.89964588] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24758750342 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048524076559989, 26.076003909672, 26.169523470056241, 26.169909138274601, 26.143559750519781] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:15.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92868157 -27.04709232 -26.87626976 -26.87625886 -26.89872668] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24775101605 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047608426567219, 26.075483531318561, 26.16929160004408, 26.16968208239512, 26.142809530430601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:16.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2170minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92953817 -27.04748975 -26.87703218 -26.87702128 -26.89903077] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2448934019 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04785499630043, 26.07572161314177, 26.16947251589761, 26.17014836867336, 26.14329484002003] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.03system 0:14.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92799793 -27.04717798 -26.8758231 -26.87581219 -26.89880834] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24644580652 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046406794731041, 26.07392277973873, 26.167997621493591, 26.16872980345946, 26.142178156069431] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:14.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92906127 -27.04723508 -26.87665353 -26.87664261 -26.8988341 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24607253147 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047962445377731, 26.076586075060959, 26.16957019862744, 26.170107019700801, 26.142462411482079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:14.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92870599 -27.04684317 -26.87623624 -26.87622534 -26.89844846] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24694497116 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.04772544384943, 26.07524208470797, 26.168811777924709, 26.16933592738425, 26.142908531813831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:14.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92873988 -27.04676628 -26.8762019 -26.87619101 -26.8983722 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24617919421 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047359909810549, 26.074693137083219, 26.168952531990929, 26.16957469955441, 26.143451499192569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:15.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92884111 -27.04768134 -26.87654106 -26.87653015 -26.89934593] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24748479923 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047638161938419, 26.075444128051529, 26.16921331185096, 26.169418748202141, 26.14291895025767] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92856553 -27.0472783 -26.87621194 -26.87620106 -26.89884673] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24725866093 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.048036464258519, 26.07581891193605, 26.169162741436061, 26.169565505075951, 26.142834261094031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:15.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2168minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92869982 -27.04673919 -26.87618588 -26.87617494 -26.89828866] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24309897509 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs 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': [100000000, '# 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=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.047462378735879, 26.075086892230441, 26.16928167549186, 26.16948638160677, 26.143030264014769] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:15.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+2169minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=LiFeAs, indlt=LiFeAs.dlt?, outdlt=imp.?/Delta.imp, inE=LiFeAs.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LiFeAs.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LiFeAs.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.92918384 -27.04710362 -26.87668864 -26.87667776 -26.89873193] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24730152471 /home/yinzping/dmft_w2k_full/bin/sgather.py case=LiFeAs, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [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= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LiFeAs, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.046956660772889, 26.07431701372915, 26.16876465616388, 26.169123159195792, 26.142975177861182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 116 -machinefile /tmp/71152.1.wp10/machines -port 21152 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LiFeAs lcore mixer: /home/yinzping/wien_111//x -f LiFeAs mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f LiFeAs lapw0 lapw1: /home/yinzping/wien_111//x -f LiFeAs lapw1